LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51962 3.51962 3.51962 Created orthogonal box = (0 0 0) to (4.31063 2.48875 117.859) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74751 4.97749 6.09616 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.71505 -514.71505 4600.6234 -1104.6979 -1104.6979 16011.266 -514.71505 0 23 -515.41266 -515.41266 704.82798 923.66703 923.66703 267.14987 -515.41266 0 Loop time of 0.0392048 on 1 procs for 23 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 = -514.715053107 -515.412659319 -515.412659319 Force two-norm initial, final = 14.1189 1.10497 Force max component initial, final = 12.6357 0.730763 Final line search alpha, max atom move = 6.5252e-09 4.76837e-09 Iterations, force evaluations = 23 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0281 | 0.0281 | 0.0281 | 0.0 | 71.68 Neigh | 0.0063276 | 0.0063276 | 0.0063276 | 0.0 | 16.14 Comm | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003193 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19631 ave 19631 max 19631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19631 Ave neighs/atom = 169.233 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 -515.83359 -515.83359 -1409.1977 553.65975 391.51141 -5172.7641 -515.83359 0 37 -516.08758 -516.08758 711.22106 594.78582 626.97335 911.90402 -516.08758 0 Loop time of 0.0346441 on 1 procs for 14 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.83358725 -516.087576198 -516.087576198 Force two-norm initial, final = 4.68449 1.35585 Force max component initial, final = 4.09039 0.721605 Final line search alpha, max atom move = 6.4601e-09 4.66164e-09 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025694 | 0.025694 | 0.025694 | 0.0 | 74.17 Neigh | 0.0048265 | 0.0048265 | 0.0048265 | 0.0 | 13.93 Comm | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002829 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 12 Dangerous builds = 8 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37 -516.08758 -516.08758 711.22106 594.78582 626.97335 911.90402 -516.08758 0 38 -516.08758 -516.08758 711.22106 594.78582 626.97335 911.90402 -516.08758 0 Loop time of 0.0172081 on 1 procs for 1 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 = -516.087576198 -516.087576198 -516.087576198 Force two-norm initial, final = 1.35454 1.35454 Force max component initial, final = 0.719647 0.719647 Final line search alpha, max atom move = 6.62598e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014408 | 0.014408 | 0.014408 | 0.0 | 83.73 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 4.60 Comm | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001433 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38 -516.07094 -516.07094 740.89045 39.14725 1152.1441 1031.38 -516.07094 0 39 -516.07094 -516.07094 740.89045 39.14725 1152.1441 1031.38 -516.07094 0 Loop time of 0.0186901 on 1 procs for 1 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 = -516.070944912 -516.070944912 -516.070944912 Force two-norm initial, final = 1.53072 1.53072 Force max component initial, final = 0.909238 0.909238 Final line search alpha, max atom move = 5.24436e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015653 | 0.015653 | 0.015653 | 0.0 | 83.75 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 4.26 Comm | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001631 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39 -516.0272 -516.0272 846.08329 -486.83299 1660.2431 1364.8397 -516.0272 0 40 -516.0272 -516.0272 846.08329 -486.83299 1660.2431 1364.8397 -516.0272 0 Loop time of 0.017556 on 1 procs for 1 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.027202332 -516.027202332 -516.027202332 Force two-norm initial, final = 1.973 1.973 Force max component initial, final = 1.31021 1.31021 Final line search alpha, max atom move = 1.81969e-09 2.38419e-09 Iterations, force evaluations = 1 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015479 | 0.015479 | 0.015479 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001532 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40 -515.96739 -515.96739 1038.1984 -872.26817 2137.2332 1849.6303 -515.96739 0 53 -516.00628 -516.00628 482.69522 324.68045 763.42964 359.97558 -516.00628 0 Loop time of 0.0328701 on 1 procs for 13 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 = -515.9673943 -516.006275367 -516.006275367 Force two-norm initial, final = 2.52423 0.762098 Force max component initial, final = 1.68664 0.602303 Final line search alpha, max atom move = 1.58338e-08 9.53674e-09 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024503 | 0.024503 | 0.024503 | 0.0 | 74.55 Neigh | 0.0045667 | 0.0045667 | 0.0045667 | 0.0 | 13.89 Comm | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002589 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 9 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53 -515.94437 -515.94437 739.4456 118.88062 1177.4063 922.0499 -515.94437 0 54 -515.94437 -515.94437 739.4456 118.88062 1177.4063 922.0499 -515.94437 0 Loop time of 0.0169749 on 1 procs for 1 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 = -515.944365085 -515.944365085 -515.944365085 Force two-norm initial, final = 1.23103 1.23103 Force max component initial, final = 0.92939 0.92939 Final line search alpha, max atom move = 5.13065e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014985 | 0.014985 | 0.014985 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.12 Other | | 0.001465 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54 -515.88584 -515.88584 992.7991 -22.228263 1523.1583 1477.4672 -515.88584 0 56 -515.88598 -515.88598 454.95246 -339.40062 884.14143 820.11656 -515.88598 0 Loop time of 0.0199561 on 1 procs for 2 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 = -515.885841901 -515.885975295 -515.885975295 Force two-norm initial, final = 1.733 1.08349 Force max component initial, final = 1.20231 0.698003 Final line search alpha, max atom move = 6.83145e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016066 | 0.016066 | 0.016066 | 0.0 | 80.51 Neigh | 0.001627 | 0.001627 | 0.001627 | 0.0 | 8.15 Comm | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.05 Other | | 0.001584 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56 -515.83626 -515.83626 662.85279 -466.8922 1146.2661 1309.1844 -515.83626 0 99 -515.84925 -515.84925 533.47719 219.77713 910.05465 470.59978 -515.84925 0 Loop time of 0.0751448 on 1 procs for 43 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.836256763 -515.849251822 -515.849251822 Force two-norm initial, final = 1.52374 0.836141 Force max component initial, final = 1.03372 0.718642 Final line search alpha, max atom move = 1.32705e-08 9.53674e-09 Iterations, force evaluations = 43 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062077 | 0.062077 | 0.062077 | 0.0 | 82.61 Neigh | 0.0040684 | 0.0040684 | 0.0040684 | 0.0 | 5.41 Comm | 0.0024905 | 0.0024905 | 0.0024905 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.10 Other | | 0.00643 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99 -515.81456 -515.81456 689.24397 126.74549 1068.2032 872.78325 -515.81456 0 100 -515.81456 -515.81456 610.9381 73.317432 973.81585 785.68103 -515.81456 0 117 -515.81457 -515.81457 593.31169 61.778557 952.25766 765.89884 -515.81457 0 Loop time of 0.0408249 on 1 procs for 18 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.814559839 -515.814568821 -515.814568821 Force two-norm initial, final = 1.10306 0.976656 Force max component initial, final = 0.843529 0.75199 Final line search alpha, max atom move = 1.2682e-08 9.53674e-09 Iterations, force evaluations = 18 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03591 | 0.03591 | 0.03591 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 3.00 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.03 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.10 Other | | 0.003639 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117 -515.79279 -515.79279 701.00596 15.882937 1021.2951 1065.8399 -515.79279 0 132 -515.79282 -515.79282 626.29706 -29.206381 934.1279 973.96967 -515.79282 0 Loop time of 0.0525711 on 1 procs for 15 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 = -515.792792273 -515.792816312 -515.792816312 Force two-norm initial, final = 1.17859 1.07996 Force max component initial, final = 0.841708 0.769173 Final line search alpha, max atom move = 6.19935e-09 4.76837e-09 Iterations, force evaluations = 15 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034074 | 0.034074 | 0.034074 | 0.0 | 64.81 Neigh | 0.012733 | 0.012733 | 0.012733 | 0.0 | 24.22 Comm | 0.0021534 | 0.0021534 | 0.0021534 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.06 Other | | 0.003577 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132 -515.7851 -515.7851 687.05949 -9.7951919 911.42179 1159.5519 -515.7851 0 134 -515.78513 -515.78513 458.72006 -143.52963 658.7024 860.9874 -515.78513 0 Loop time of 0.021558 on 1 procs for 2 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.785104757 -515.785133054 -515.785133054 Force two-norm initial, final = 1.17914 0.882916 Force max component initial, final = 0.915752 0.680001 Final line search alpha, max atom move = 1.40246e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017404 | 0.017404 | 0.017404 | 0.0 | 80.73 Neigh | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 7.59 Comm | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001789 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 -515.79173 -515.79173 470.84346 -65.507758 545.58164 932.45649 -515.79173 0 137 -515.79173 -515.79173 292.48504 -153.62111 361.00408 670.07215 -515.79173 0 Loop time of 0.0225351 on 1 procs for 3 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.791726915 -515.791730414 -515.791730414 Force two-norm initial, final = 0.872929 0.638282 Force max component initial, final = 0.7365 0.529273 Final line search alpha, max atom move = 1.80186e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017596 | 0.017596 | 0.017596 | 0.0 | 78.08 Neigh | 0.002476 | 0.002476 | 0.002476 | 0.0 | 10.99 Comm | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001696 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137 -515.81189 -515.81189 243.14254 -45.87673 157.32636 617.97798 -515.81189 0 138 -515.81189 -515.81189 243.14254 -45.87673 157.32636 617.97798 -515.81189 0 Loop time of 0.0167651 on 1 procs for 1 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 = -515.811891598 -515.811891598 -515.811891598 Force two-norm initial, final = 0.535521 0.535521 Force max component initial, final = 0.488159 0.488159 Final line search alpha, max atom move = 3.90723e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014102 | 0.014102 | 0.014102 | 0.0 | 84.11 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 4.83 Comm | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.00132 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138 -515.8439 -515.8439 130.5449 66.392917 -129.3979 454.63968 -515.8439 0 139 -515.8439 -515.8439 130.5449 66.392917 -129.3979 454.63968 -515.8439 0 Loop time of 0.016891 on 1 procs for 1 steps with 116 atoms 118.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.843899855 -515.843899855 -515.843899855 Force two-norm initial, final = 0.438861 0.438861 Force max component initial, final = 0.359133 0.359133 Final line search alpha, max atom move = 5.31098e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014091 | 0.014091 | 0.014091 | 0.0 | 83.43 Neigh | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 5.12 Comm | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.08 Other | | 0.001387 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139 -515.88439 -515.88439 -21.599735 204.71411 -484.98278 215.46946 -515.88439 0 152 -515.88879 -515.88879 56.181921 89.883874 91.63611 -12.974222 -515.88879 0 Loop time of 0.0317421 on 1 procs for 13 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.884388974 -515.888788827 -515.888788827 Force two-norm initial, final = 0.548426 0.201866 Force max component initial, final = 0.383102 0.0723997 Final line search alpha, max atom move = 1.83912e-07 1.33151e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023226 | 0.023226 | 0.023226 | 0.0 | 73.17 Neigh | 0.0049689 | 0.0049689 | 0.0049689 | 0.0 | 15.65 Comm | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002381 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152 -515.93282 -515.93282 -85.6497 338.64754 -319.10506 -276.49157 -515.93282 0 154 -515.93297 -515.93297 168.10892 99.378833 172.37008 232.57786 -515.93297 0 Loop time of 0.0165 on 1 procs for 2 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 = -515.932816315 -515.932971787 -515.932971787 Force two-norm initial, final = 0.49321 0.342104 Force max component initial, final = 0.267494 0.183713 Final line search alpha, max atom move = 9.51328e-08 1.74771e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014646 | 0.014646 | 0.014646 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001354 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154 -515.9705 -515.9705 79.429148 491.55793 -270.34582 17.075334 -515.9705 0 162 -515.97313 -515.97313 25.237557 44.107483 150.7517 -119.14652 -515.97313 0 Loop time of 0.0289729 on 1 procs for 8 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.970496624 -515.973130743 -515.973130743 Force two-norm initial, final = 0.54472 0.171734 Force max component initial, final = 0.388221 0.119087 Final line search alpha, max atom move = 2.66028e-07 3.16804e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021139 | 0.021139 | 0.021139 | 0.0 | 72.96 Neigh | 0.0047071 | 0.0047071 | 0.0047071 | 0.0 | 16.25 Comm | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002075 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 -515.99439 -515.99439 -4.8697574 546.83304 -326.18225 -235.26005 -515.99439 0 164 -515.9946 -515.9946 1.0032182 -17.400043 -30.120543 50.530241 -515.9946 0 Loop time of 0.0182381 on 1 procs for 2 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.994388285 -515.994597274 -515.994597274 Force two-norm initial, final = 0.543215 0.100126 Force max component initial, final = 0.43188 0.0399124 Final line search alpha, max atom move = 1.12572e-06 4.49302e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014981 | 0.014981 | 0.014981 | 0.0 | 82.14 Neigh | 0.00122 | 0.00122 | 0.00122 | 0.0 | 6.69 Comm | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001456 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 -515.98907 -515.98907 7.8188833 451.25645 -512.00224 84.202445 -515.98907 0 165 -515.98907 -515.98907 7.8188833 451.25645 -512.00224 84.202445 -515.98907 0 Loop time of 0.0188379 on 1 procs for 1 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.989070901 -515.989070901 -515.989070901 Force two-norm initial, final = 0.549126 0.549126 Force max component initial, final = 0.404368 0.404368 Final line search alpha, max atom move = 2.35843e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016683 | 0.016683 | 0.016683 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.16 Other | | 0.001562 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 -515.95054 -515.95054 67.346787 835.31931 -969.78433 336.50539 -515.95054 0 168 -515.95068 -515.95068 45.207655 75.155338 33.116323 27.351303 -515.95068 0 Loop time of 0.019907 on 1 procs for 3 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 = -515.950537815 -515.950683034 -515.950683034 Force two-norm initial, final = 1.04899 0.110465 Force max component initial, final = 0.765915 0.0593338 Final line search alpha, max atom move = 7.52081e-07 4.46238e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016738 | 0.016738 | 0.016738 | 0.0 | 84.08 Neigh | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 4.06 Comm | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001728 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 -515.87714 -515.87714 198.06613 392.27335 -370.13901 572.06404 -515.87714 0 175 -515.87899 -515.87899 63.941391 54.149353 86.266094 51.408726 -515.87899 0 Loop time of 0.0237908 on 1 procs for 7 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.877141426 -515.878994846 -515.878994846 Force two-norm initial, final = 0.668149 0.128696 Force max component initial, final = 0.451811 0.0681547 Final line search alpha, max atom move = 5.23949e-07 3.57096e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018544 | 0.018544 | 0.018544 | 0.0 | 77.95 Neigh | 0.0025358 | 0.0025358 | 0.0025358 | 0.0 | 10.66 Comm | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.001873 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 -515.77512 -515.77512 339.17898 321.76319 -219.83565 915.60941 -515.77512 0 200 -515.77813 -515.77813 359.21743 -177.01569 547.33319 707.33479 -515.77813 0 206 -515.77813 -515.77813 359.21743 -177.01569 547.33319 707.33479 -515.77813 0 Loop time of 0.086024 on 1 procs for 31 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.775115817 -515.778133621 -515.778133621 Force two-norm initial, final = 0.833681 0.737278 Force max component initial, final = 0.723218 0.558669 Final line search alpha, max atom move = 1.70705e-08 9.53674e-09 Iterations, force evaluations = 31 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052959 | 0.052959 | 0.052959 | 0.0 | 61.56 Neigh | 0.023698 | 0.023698 | 0.023698 | 0.0 | 27.55 Comm | 0.0037005 | 0.0037005 | 0.0037005 | 0.0 | 4.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.07 Other | | 0.005589 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206 -515.65163 -515.65163 736.57645 16.493482 333.14275 1860.0931 -515.65163 0 223 -515.66092 -515.66092 171.32686 160.05694 141.60569 212.31793 -515.66092 0 Loop time of 0.041296 on 1 procs for 17 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 = -515.651631018 -515.660916914 -515.660916914 Force two-norm initial, final = 1.52847 0.30965 Force max component initial, final = 1.46933 0.167691 Final line search alpha, max atom move = 9.58897e-08 1.60798e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027485 | 0.027485 | 0.027485 | 0.0 | 66.56 Neigh | 0.0094187 | 0.0094187 | 0.0094187 | 0.0 | 22.81 Comm | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.002773 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223 -515.52345 -515.52345 591.24667 227.4752 6.0561575 1540.2086 -515.52345 0 248 -515.53786 -515.53786 102.14102 150.03717 48.532859 107.85304 -515.53786 0 Loop time of 0.0463712 on 1 procs for 25 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 = -515.523453777 -515.537860172 -515.537860172 Force two-norm initial, final = 1.28245 0.194463 Force max component initial, final = 1.21724 0.118646 Final line search alpha, max atom move = 3.08274e-07 3.65755e-08 Iterations, force evaluations = 25 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031589 | 0.031589 | 0.031589 | 0.0 | 68.12 Neigh | 0.0098169 | 0.0098169 | 0.0098169 | 0.0 | 21.17 Comm | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.003162 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248 -515.39822 -515.39822 517.11747 71.381359 -23.916103 1503.8871 -515.39822 0 264 -515.40743 -515.40743 90.352443 25.256518 50.766664 195.03415 -515.40743 0 Loop time of 0.0363989 on 1 procs for 16 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 = -515.398215783 -515.407432844 -515.407432844 Force two-norm initial, final = 1.25311 0.238607 Force max component initial, final = 1.18913 0.154207 Final line search alpha, max atom move = 2.08966e-07 3.22239e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025216 | 0.025216 | 0.025216 | 0.0 | 69.28 Neigh | 0.0073843 | 0.0073843 | 0.0073843 | 0.0 | 20.29 Comm | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.06 Other | | 0.002397 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264 -515.26971 -515.26971 479.26566 -183.32282 26.138118 1594.9817 -515.26971 0 280 -515.27826 -515.27826 33.959563 56.499043 50.229688 -4.8500425 -515.27826 0 Loop time of 0.035249 on 1 procs for 16 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.269710276 -515.278258386 -515.278258386 Force two-norm initial, final = 1.35104 0.130986 Force max component initial, final = 1.26173 0.0447196 Final line search alpha, max atom move = 4.29213e-07 1.91942e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024931 | 0.024931 | 0.024931 | 0.0 | 70.73 Neigh | 0.0065701 | 0.0065701 | 0.0065701 | 0.0 | 18.64 Comm | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.002426 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280 -515.14378 -515.14378 395.75196 -240.44739 61.416397 1366.2869 -515.14378 0 300 -515.15644 -515.15644 78.083427 107.01014 77.582121 49.658018 -515.15644 0 301 -515.15644 -515.15644 78.083427 107.01014 77.582121 49.658018 -515.15644 0 Loop time of 0.040777 on 1 procs for 21 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 = -515.143783278 -515.15643982 -515.15643982 Force two-norm initial, final = 1.1651 0.151324 Force max component initial, final = 1.08123 0.0847331 Final line search alpha, max atom move = 4.04907e-07 3.4309e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027486 | 0.027486 | 0.027486 | 0.0 | 67.41 Neigh | 0.0089891 | 0.0089891 | 0.0089891 | 0.0 | 22.04 Comm | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 3.77 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002714 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301 -515.03122 -515.03122 421.44384 -202.64975 129.10891 1337.8724 -515.03122 0 325 -515.04566 -515.04566 157.58231 240.93522 123.06463 108.74709 -515.04566 0 Loop time of 0.049598 on 1 procs for 24 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 = -515.031218851 -515.045663511 -515.045663511 Force two-norm initial, final = 1.15291 0.26318 Force max component initial, final = 1.05915 0.190858 Final line search alpha, max atom move = 1.66232e-07 3.17267e-08 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033672 | 0.033672 | 0.033672 | 0.0 | 67.89 Neigh | 0.010575 | 0.010575 | 0.010575 | 0.0 | 21.32 Comm | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.07 Other | | 0.003421 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325 -514.93684 -514.93684 492.28941 16.74842 197.14575 1262.9741 -514.93684 0 332 -514.93948 -514.93948 15.079447 60.570039 61.72229 -77.053987 -514.93948 0 Loop time of 0.0255389 on 1 procs for 7 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.936843564 -514.939479642 -514.939479642 Force two-norm initial, final = 1.05032 0.160845 Force max component initial, final = 1.00027 0.0610231 Final line search alpha, max atom move = 2.78609e-07 1.70015e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018779 | 0.018779 | 0.018779 | 0.0 | 73.53 Neigh | 0.0040441 | 0.0040441 | 0.0040441 | 0.0 | 15.83 Comm | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.07 Other | | 0.001786 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332 -514.84225 -514.84225 374.95337 -22.636588 142.27908 1005.2176 -514.84225 0 339 -514.84582 -514.84582 67.250803 125.20921 174.25794 -97.714751 -514.84582 0 Loop time of 0.0270569 on 1 procs for 7 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.842248663 -514.845824396 -514.845824396 Force two-norm initial, final = 0.853974 0.290653 Force max component initial, final = 0.796413 0.138103 Final line search alpha, max atom move = 7.70524e-08 1.06412e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019624 | 0.019624 | 0.019624 | 0.0 | 72.53 Neigh | 0.0045547 | 0.0045547 | 0.0045547 | 0.0 | 16.83 Comm | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001892 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339 -514.76708 -514.76708 431.25845 187.81281 250.80971 855.15283 -514.76708 0 372 -514.76711 -514.76711 302.57983 94.195252 149.68304 663.8612 -514.76711 0 Loop time of 0.080698 on 1 procs for 33 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 = -514.767083778 -514.767111591 -514.767111591 Force two-norm initial, final = 0.755217 0.588159 Force max component initial, final = 0.677749 0.526154 Final line search alpha, max atom move = 0.00950293 0.005 Iterations, force evaluations = 33 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045003 | 0.045003 | 0.045003 | 0.0 | 55.77 Neigh | 0.027051 | 0.027051 | 0.027051 | 0.0 | 33.52 Comm | 0.0036509 | 0.0036509 | 0.0036509 | 0.0 | 4.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.07 Other | | 0.004938 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372 -514.70296 -514.70296 627.32769 197.67081 213.17186 1471.1404 -514.70296 0 379 -514.71023 -514.71023 17.596408 165.43804 170.61659 -283.2654 -514.71023 0 Loop time of 0.0294452 on 1 procs for 7 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.702964512 -514.710232167 -514.710232167 Force two-norm initial, final = 1.25504 0.455203 Force max component initial, final = 1.16603 0.224527 Final line search alpha, max atom move = 4.24748e-08 9.53674e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020243 | 0.020243 | 0.020243 | 0.0 | 68.75 Neigh | 0.0059805 | 0.0059805 | 0.0059805 | 0.0 | 20.31 Comm | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.002116 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379 -514.67075 -514.67075 247.27619 264.45401 212.76176 264.61281 -514.67075 0 380 -514.67075 -514.67075 247.27619 264.45401 212.76176 264.61281 -514.67075 0 Loop time of 0.017483 on 1 procs for 1 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 = -514.670748992 -514.670748992 -514.670748992 Force two-norm initial, final = 0.442039 0.442039 Force max component initial, final = 0.209862 0.209862 Final line search alpha, max atom move = 4.5443e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014765 | 0.014765 | 0.014765 | 0.0 | 84.45 Neigh | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 4.63 Comm | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001358 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380 -514.64889 -514.64889 372.9256 320.73539 228.9536 569.08781 -514.64889 0 381 -514.64889 -514.64889 372.9256 320.73539 228.9536 569.08781 -514.64889 0 Loop time of 0.01702 on 1 procs for 1 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 = -514.648894024 -514.648894024 -514.648894024 Force two-norm initial, final = 0.613393 0.613393 Force max component initial, final = 0.451338 0.451338 Final line search alpha, max atom move = 2.11299e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014276 | 0.014276 | 0.014276 | 0.0 | 83.88 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 4.68 Comm | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001378 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381 -514.6459 -514.6459 389.95467 341.18399 218.03796 610.64207 -514.6459 0 382 -514.6459 -514.6459 389.95467 341.18399 218.03796 610.64207 -514.6459 0 Loop time of 0.0167811 on 1 procs for 1 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 = -514.645899732 -514.645899732 -514.645899732 Force two-norm initial, final = 0.64269 0.64269 Force max component initial, final = 0.484294 0.484294 Final line search alpha, max atom move = 1.9692e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014087 | 0.014087 | 0.014087 | 0.0 | 83.95 Neigh | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 4.86 Comm | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001329 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382 -514.66198 -514.66198 295.61886 326.99048 179.44734 380.41875 -514.66198 0 383 -514.66198 -514.66198 295.61886 326.99048 179.44734 380.41875 -514.66198 0 Loop time of 0.016757 on 1 procs for 1 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 = -514.661981168 -514.661981168 -514.661981168 Force two-norm initial, final = 0.503942 0.503942 Force max component initial, final = 0.301706 0.301706 Final line search alpha, max atom move = 3.16093e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014053 | 0.014053 | 0.014053 | 0.0 | 83.86 Neigh | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 4.82 Comm | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.06 Other | | 0.001356 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383 -514.69627 -514.69627 87.100164 268.59359 114.63373 -121.92683 -514.69627 0 385 -514.69628 -514.69628 76.592549 248.78614 101.62215 -120.63065 -514.69628 0 Loop time of 0.017977 on 1 procs for 2 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.696271615 -514.69627617 -514.69627617 Force two-norm initial, final = 0.404471 0.393795 Force max component initial, final = 0.213019 0.19731 Final line search alpha, max atom move = 4.83338e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015882 | 0.015882 | 0.015882 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.13 Other | | 0.001527 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385 -514.74695 -514.74695 -231.57485 151.31475 17.436265 -863.47556 -514.74695 0 387 -514.74724 -514.74724 310.59036 281.47622 264.5338 385.76105 -514.74724 0 Loop time of 0.0188379 on 1 procs for 2 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.746954927 -514.747243033 -514.747243033 Force two-norm initial, final = 0.826462 0.618919 Force max component initial, final = 0.684818 0.305969 Final line search alpha, max atom move = 1.65946e-08 5.07744e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015923 | 0.015923 | 0.015923 | 0.0 | 84.53 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 4.24 Comm | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.13 Other | | 0.001516 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387 -514.81216 -514.81216 -63.346643 188.18635 168.03158 -546.25786 -514.81216 0 393 -514.82422 -514.82422 99.919946 258.90937 110.82464 -69.974181 -514.82422 0 Loop time of 0.021142 on 1 procs for 6 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 = -514.812162277 -514.824223962 -514.824223962 Force two-norm initial, final = 0.804848 0.284181 Force max component initial, final = 0.433098 0.205235 Final line search alpha, max atom move = 1.16803e-07 2.39722e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017838 | 0.017838 | 0.017838 | 0.0 | 84.37 Neigh | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 4.21 Comm | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.00175 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4311 ave 4311 max 4311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393 -514.90862 -514.90862 -303.98003 273.2118 7.7162146 -1192.8681 -514.90862 0 395 -514.90896 -514.90896 282.22688 354.36534 279.46944 212.84586 -514.90896 0 Loop time of 0.0181539 on 1 procs for 2 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.908620328 -514.908957082 -514.908957082 Force two-norm initial, final = 1.03291 0.531193 Force max component initial, final = 0.945494 0.280753 Final line search alpha, max atom move = 2.87052e-08 8.05906e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015325 | 0.015325 | 0.015325 | 0.0 | 84.42 Neigh | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 4.57 Comm | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001427 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395 -515.00033 -515.00033 -94.877982 494.84035 181.61027 -961.08457 -515.00033 0 400 -515.01514 -515.01514 -20.944944 121.85289 -166.47039 -18.217329 -515.01514 0 404 -515.01893 -515.01893 187.50053 553.02284 -71.202825 80.681578 -515.01893 0 Loop time of 0.023627 on 1 procs for 9 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.000332705 -515.018931329 -515.018931329 Force two-norm initial, final = 1.07476 0.46521 Force max component initial, final = 0.761517 0.437997 Final line search alpha, max atom move = 3.60535e-08 1.57913e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020122 | 0.020122 | 0.020122 | 0.0 | 85.16 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 3.30 Comm | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 3.01 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.14 Other | | 0.001968 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404 -515.12898 -515.12898 -207.49396 812.7449 -158.37853 -1276.8482 -515.12898 0 407 -515.12934 -515.12934 236.79097 293.84743 127.84454 288.68094 -515.12934 0 Loop time of 0.0213952 on 1 procs for 3 steps with 116 atoms 112.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.128983898 -515.129344006 -515.129344006 Force two-norm initial, final = 1.25197 0.480697 Force max component initial, final = 1.01121 0.232574 Final line search alpha, max atom move = 4.10053e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017349 | 0.017349 | 0.017349 | 0.0 | 81.09 Neigh | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 7.67 Comm | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.06 Other | | 0.001708 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407 -515.2371 -515.2371 -158.92667 539.94449 55.305366 -1072.0299 -515.2371 0 434 -515.26332 -515.26332 174.07221 149.19716 259.53977 113.47971 -515.26332 0 Loop time of 0.0446279 on 1 procs for 27 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 = -515.237104507 -515.263320475 -515.263320475 Force two-norm initial, final = 1.16019 0.298168 Force max component initial, final = 0.848782 0.205426 Final line search alpha, max atom move = 9.28483e-08 1.90735e-08 Iterations, force evaluations = 27 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034152 | 0.034152 | 0.034152 | 0.0 | 76.53 Neigh | 0.0052931 | 0.0052931 | 0.0052931 | 0.0 | 11.86 Comm | 0.001519 | 0.001519 | 0.001519 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.10 Other | | 0.00362 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434 -515.39078 -515.39078 -306.36298 342.36102 232.06894 -1493.5189 -515.39078 0 441 -515.39597 -515.39597 68.980672 57.45389 96.178486 53.30964 -515.39597 0 Loop time of 0.0256772 on 1 procs for 7 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.390779749 -515.395972359 -515.395972359 Force two-norm initial, final = 1.28015 0.203922 Force max component initial, final = 1.18177 0.0760754 Final line search alpha, max atom move = 2.50718e-07 1.90735e-08 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020326 | 0.020326 | 0.020326 | 0.0 | 79.16 Neigh | 0.0023592 | 0.0023592 | 0.0023592 | 0.0 | 9.19 Comm | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002009 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441 -515.52141 -515.52141 -444.55335 126.72125 100.33072 -1560.712 -515.52141 0 450 -515.53216 -515.53216 92.622191 168.49774 167.23627 -57.86744 -515.53216 0 Loop time of 0.0324159 on 1 procs for 9 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 = -515.521414089 -515.532162331 -515.532162331 Force two-norm initial, final = 1.3171 0.313678 Force max component initial, final = 1.23455 0.133209 Final line search alpha, max atom move = 7.15924e-08 9.53674e-09 Iterations, force evaluations = 9 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025006 | 0.025006 | 0.025006 | 0.0 | 77.14 Neigh | 0.0035968 | 0.0035968 | 0.0035968 | 0.0 | 11.10 Comm | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.11 Other | | 0.002642 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450 -515.65599 -515.65599 -451.45428 90.46042 210.49421 -1655.3175 -515.65599 0 452 -515.65664 -515.65664 390.24808 450.58591 479.23952 240.91882 -515.65664 0 Loop time of 0.019536 on 1 procs for 2 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.655989239 -515.656638572 -515.656638572 Force two-norm initial, final = 1.39971 0.722302 Force max component initial, final = 1.30877 0.378696 Final line search alpha, max atom move = 2.27897e-08 8.63038e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016469 | 0.016469 | 0.016469 | 0.0 | 84.30 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 3.98 Comm | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001675 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452 -515.76254 -515.76254 -125.51535 230.23128 540.04371 -1146.821 -515.76254 0 479 -515.82476 -515.82476 282.77185 198.45145 406.13669 243.72742 -515.82476 0 Loop time of 0.0422709 on 1 procs for 27 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 = -515.762538448 -515.824760776 -515.824760776 Force two-norm initial, final = 1.27118 0.448597 Force max component initial, final = 0.906288 0.320759 Final line search alpha, max atom move = 3.14279e-08 1.00808e-08 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032688 | 0.032688 | 0.032688 | 0.0 | 77.33 Neigh | 0.0048327 | 0.0048327 | 0.0048327 | 0.0 | 11.43 Comm | 0.00144 | 0.00144 | 0.00144 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.11 Other | | 0.003263 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479 -515.93911 -515.93911 -154.89923 -80.086045 620.51694 -1005.1286 -515.93911 0 489 -515.94579 -515.94579 117.2538 121.84378 109.23028 120.68733 -515.94579 0 Loop time of 0.028795 on 1 procs for 10 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 = -515.939113307 -515.945792981 -515.945792981 Force two-norm initial, final = 1.02242 0.223877 Force max component initial, final = 0.79377 0.0962066 Final line search alpha, max atom move = 1.98256e-07 1.90735e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020803 | 0.020803 | 0.020803 | 0.0 | 72.24 Neigh | 0.0047855 | 0.0047855 | 0.0047855 | 0.0 | 16.62 Comm | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.002112 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489 -516.0344 -516.0344 -172.39647 -194.97839 434.95248 -757.1635 -516.0344 0 491 -516.03467 -516.03467 211.17434 150.10354 254.39451 229.02496 -516.03467 0 Loop time of 0.017508 on 1 procs for 2 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.034399404 -516.034667512 -516.034667512 Force two-norm initial, final = 0.752132 0.391424 Force max component initial, final = 0.597825 0.20078 Final line search alpha, max atom move = 6.61527e-08 1.32821e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014195 | 0.014195 | 0.014195 | 0.0 | 81.08 Neigh | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 7.80 Comm | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.00134 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491 -516.08693 -516.08693 63.311984 -209.49189 647.96326 -248.53542 -516.08693 0 500 -516.09499 -516.09499 -1637.7901 -1150.8834 -1996.8169 -1765.6699 -516.09499 0 502 -516.09626 -516.09626 45.308347 387.72382 -304.28622 52.487437 -516.09626 0 Loop time of 0.0314109 on 1 procs for 11 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.086926785 -516.09625754 -516.09625754 Force two-norm initial, final = 0.677934 0.446828 Force max component initial, final = 0.511495 0.306154 Final line search alpha, max atom move = 3.3177e-08 1.01573e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023086 | 0.023086 | 0.023086 | 0.0 | 73.50 Neigh | 0.0047998 | 0.0047998 | 0.0047998 | 0.0 | 15.28 Comm | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 3.58 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002352 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502 -516.11354 -516.11354 9.8088476 -53.828613 169.36415 -86.108998 -516.11354 0 518 -516.1184 -516.1184 85.715145 151.04511 -24.700673 130.801 -516.1184 0 Loop time of 0.0347509 on 1 procs for 16 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.113539163 -516.118396367 -516.118396367 Force two-norm initial, final = 0.287893 0.197159 Force max component initial, final = 0.133692 0.119235 Final line search alpha, max atom move = 3.19932e-07 3.8147e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025262 | 0.025262 | 0.025262 | 0.0 | 72.69 Neigh | 0.0056384 | 0.0056384 | 0.0056384 | 0.0 | 16.23 Comm | 0.001267 | 0.001267 | 0.001267 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002553 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518 -516.11264 -516.11264 96.141583 151.1261 -37.698218 174.99687 -516.11264 0 519 -516.11264 -516.11264 96.141583 151.1261 -37.698218 174.99687 -516.11264 0 Loop time of 0.0162132 on 1 procs for 1 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 = -516.112636812 -516.112636812 -516.112636812 Force two-norm initial, final = 0.220272 0.220272 Force max component initial, final = 0.13813 0.13813 Final line search alpha, max atom move = 1.38083e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013546 | 0.013546 | 0.013546 | 0.0 | 83.55 Neigh | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 4.95 Comm | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.19 Other | | 0.001341 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519 -516.09502 -516.09502 132.72566 -374.28785 459.90648 312.55836 -516.09502 0 527 -516.09607 -516.09607 70.851487 52.77697 73.535725 86.241767 -516.09607 0 Loop time of 0.0238268 on 1 procs for 8 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 = -516.095022782 -516.096071625 -516.096071625 Force two-norm initial, final = 0.546175 0.160364 Force max component initial, final = 0.363018 0.0680703 Final line search alpha, max atom move = 2.80203e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018747 | 0.018747 | 0.018747 | 0.0 | 78.68 Neigh | 0.0024157 | 0.0024157 | 0.0024157 | 0.0 | 10.14 Comm | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.001827 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527 -516.05339 -516.05339 191.01584 -414.74595 551.82997 435.9635 -516.05339 0 530 -516.05347 -516.05347 95.0833 29.519802 153.65531 102.07479 -516.05347 0 Loop time of 0.0194008 on 1 procs for 3 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.053387264 -516.053469151 -516.053469151 Force two-norm initial, final = 0.65327 0.181643 Force max component initial, final = 0.43559 0.121273 Final line search alpha, max atom move = 2.99561e-07 3.63287e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01704 | 0.01704 | 0.01704 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001772 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530 -515.9962 -515.9962 304.51809 -299.15192 606.72989 605.97632 -515.9962 0 531 -515.9962 -515.9962 304.51809 -299.15192 606.72989 605.97632 -515.9962 0 Loop time of 0.016763 on 1 procs for 1 steps with 116 atoms 119.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.996204608 -515.996204608 -515.996204608 Force two-norm initial, final = 0.741403 0.741403 Force max component initial, final = 0.478951 0.478951 Final line search alpha, max atom move = 1.99117e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014118 | 0.014118 | 0.014118 | 0.0 | 84.22 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 4.66 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001329 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531 -515.93458 -515.93458 571.80898 -493.08264 1016.6661 1191.8435 -515.93458 0 538 -515.93857 -515.93857 259.3626 -35.277168 769.03319 44.331769 -515.93857 0 Loop time of 0.0236912 on 1 procs for 7 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.934583574 -515.938570769 -515.938570769 Force two-norm initial, final = 1.33776 0.627627 Force max component initial, final = 0.940839 0.607196 Final line search alpha, max atom move = 3.03121e-08 1.84054e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018568 | 0.018568 | 0.018568 | 0.0 | 78.37 Neigh | 0.0024123 | 0.0024123 | 0.0024123 | 0.0 | 10.18 Comm | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001891 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538 -515.88428 -515.88428 522.74592 -144.76453 1094.2616 618.74073 -515.88428 0 539 -515.88428 -515.88428 522.74592 -144.76453 1094.2616 618.74073 -515.88428 0 Loop time of 0.0166819 on 1 procs for 1 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 = -515.884276601 -515.884276601 -515.884276601 Force two-norm initial, final = 1.01159 1.01159 Force max component initial, final = 0.863984 0.863984 Final line search alpha, max atom move = 1.10381e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014717 | 0.014717 | 0.014717 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001454 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539 -515.83821 -515.83821 739.78602 -252.39802 1340.7219 1131.0342 -515.83821 0 540 -515.83821 -515.83821 739.78602 -252.39802 1340.7219 1131.0342 -515.83821 0 Loop time of 0.016655 on 1 procs for 1 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 = -515.83821067 -515.83821067 -515.83821067 Force two-norm initial, final = 1.41983 1.41983 Force max component initial, final = 1.05858 1.05858 Final line search alpha, max atom move = 4.5045e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014695 | 0.014695 | 0.014695 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.14 Other | | 0.001443 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540 -515.80341 -515.80341 901.55202 -345.13249 1499.7052 1550.0834 -515.80341 0 547 -515.80846 -515.80846 370.96848 -205.07461 1124.1394 193.8407 -515.80846 0 Loop time of 0.0225151 on 1 procs for 7 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.803410715 -515.8084576 -515.8084576 Force two-norm initial, final = 1.75327 0.941716 Force max component initial, final = 1.22388 0.887952 Final line search alpha, max atom move = 1.0466e-08 9.29329e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018374 | 0.018374 | 0.018374 | 0.0 | 81.61 Neigh | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 6.87 Comm | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001811 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547 -515.78869 -515.78869 494.09105 -240.87446 1192.248 530.8996 -515.78869 0 548 -515.78869 -515.78869 494.09105 -240.87446 1192.248 530.8996 -515.78869 0 Loop time of 0.0160091 on 1 procs for 1 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 = -515.788685726 -515.788685726 -515.788685726 Force two-norm initial, final = 1.0683 1.0683 Force max component initial, final = 0.941713 0.941713 Final line search alpha, max atom move = 1.0127e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014137 | 0.014137 | 0.014137 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.13 Other | | 0.001383 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548 -515.78209 -515.78209 571.49048 -215.24446 1174.5102 755.20569 -515.78209 0 549 -515.78209 -515.78209 571.49048 -215.24446 1174.5102 755.20569 -515.78209 0 Loop time of 0.0177219 on 1 procs for 1 steps with 116 atoms 112.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.782086727 -515.782086727 -515.782086727 Force two-norm initial, final = 1.13708 1.13708 Force max component initial, final = 0.927702 0.927702 Final line search alpha, max atom move = 5.13998e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015652 | 0.015652 | 0.015652 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.07 Other | | 0.001552 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549 -515.78885 -515.78885 596.6865 -136.80802 1069.8992 856.96827 -515.78885 0 550 -515.78885 -515.78885 596.6865 -136.80802 1069.8992 856.96827 -515.78885 0 Loop time of 0.017653 on 1 procs for 1 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 = -515.788845516 -515.788845516 -515.788845516 Force two-norm initial, final = 1.11685 1.11685 Force max component initial, final = 0.845074 0.845074 Final line search alpha, max atom move = 5.64255e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015637 | 0.015637 | 0.015637 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.13 Other | | 0.001478 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550 -515.80831 -515.80831 560.35271 -34.612523 883.41768 832.25296 -515.80831 0 551 -515.80831 -515.80831 560.35271 -34.612523 883.41768 832.25296 -515.80831 0 Loop time of 0.0182121 on 1 procs for 1 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 = -515.808313423 -515.808313423 -515.808313423 Force two-norm initial, final = 1.00797 1.00797 Force max component initial, final = 0.697779 0.697779 Final line search alpha, max atom move = 6.83364e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015406 | 0.015406 | 0.015406 | 0.0 | 84.59 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 4.29 Comm | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001451 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551 -515.83882 -515.83882 456.72751 64.262569 618.00824 687.91171 -515.83882 0 552 -515.83882 -515.83882 456.72751 64.262569 618.00824 687.91171 -515.83882 0 Loop time of 0.0173941 on 1 procs for 1 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.83881633 -515.83881633 -515.83881633 Force two-norm initial, final = 0.832459 0.832459 Force max component initial, final = 0.543356 0.543356 Final line search alpha, max atom move = 1.75516e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014666 | 0.014666 | 0.014666 | 0.0 | 84.32 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 4.52 Comm | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.05 Other | | 0.001362 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552 -515.87728 -515.87728 305.44381 172.47555 287.22836 456.62753 -515.87728 0 553 -515.87728 -515.87728 305.44381 172.47555 287.22836 456.62753 -515.87728 0 Loop time of 0.0173359 on 1 procs for 1 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 = -515.877282421 -515.877282421 -515.877282421 Force two-norm initial, final = 0.671624 0.671624 Force max component initial, final = 0.360673 0.360673 Final line search alpha, max atom move = 2.64415e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014558 | 0.014558 | 0.014558 | 0.0 | 83.98 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 4.51 Comm | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001447 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553 -515.91824 -515.91824 153.5298 356.01226 -90.703307 195.28046 -515.91824 0 560 -515.92835 -515.92835 92.335121 108.85582 107.28168 60.867867 -515.92835 0 Loop time of 0.022763 on 1 procs for 7 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 = -515.918242792 -515.928346794 -515.928346794 Force two-norm initial, final = 0.689702 0.176234 Force max component initial, final = 0.281201 0.0859751 Final line search alpha, max atom move = 2.11827e-07 1.82119e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01821 | 0.01821 | 0.01821 | 0.0 | 80.00 Neigh | 0.0019648 | 0.0019648 | 0.0019648 | 0.0 | 8.63 Comm | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001803 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560 -515.96625 -515.96625 -3.3604302 486.77416 -328.14535 -168.7101 -515.96625 0 565 -515.96757 -515.96757 481.45048 529.29833 738.44283 176.61027 -515.96757 0 Loop time of 0.022274 on 1 procs for 5 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 = -515.96624562 -515.967571047 -515.967571047 Force two-norm initial, final = 0.50933 0.7336 Force max component initial, final = 0.384474 0.583297 Final line search alpha, max atom move = 1.63497e-08 9.53674e-09 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018151 | 0.018151 | 0.018151 | 0.0 | 81.49 Neigh | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 7.25 Comm | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.08 Other | | 0.001766 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565 -515.98902 -515.98902 445.07194 1005.107 280.41376 49.695032 -515.98902 0 566 -515.98902 -515.98902 445.07194 1005.107 280.41376 49.695032 -515.98902 0 Loop time of 0.0188951 on 1 procs for 1 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.989015514 -515.989015514 -515.989015514 Force two-norm initial, final = 0.829303 0.829303 Force max component initial, final = 0.793647 0.793647 Final line search alpha, max atom move = 1.20164e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016682 | 0.016682 | 0.016682 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001636 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566 -515.9841 -515.9841 453.85809 1457.5104 -174.16233 78.226175 -515.9841 0 569 -515.98429 -515.98429 124.88284 167.34448 70.801186 136.50286 -515.98429 0 Loop time of 0.018213 on 1 procs for 3 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.984095603 -515.984285567 -515.984285567 Force two-norm initial, final = 1.16333 0.195741 Force max component initial, final = 1.15087 0.132092 Final line search alpha, max atom move = 2.32029e-07 3.06491e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01609 | 0.01609 | 0.01609 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001583 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569 -515.94754 -515.94754 190.47378 546.3281 -356.1018 381.19504 -515.94754 0 570 -515.94754 -515.94754 190.47378 546.3281 -356.1018 381.19504 -515.94754 0 Loop time of 0.0201709 on 1 procs for 1 steps with 116 atoms 119.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.947544002 -515.947544002 -515.947544002 Force two-norm initial, final = 0.600864 0.600864 Force max component initial, final = 0.431466 0.431466 Final line search alpha, max atom move = 2.21031e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017734 | 0.017734 | 0.017734 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001839 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570 -515.87652 -515.87652 350.73324 862.33398 -728.03883 917.90457 -515.87652 0 573 -515.87672 -515.87672 197.86421 278.52886 111.85157 203.21221 -515.87672 0 Loop time of 0.019222 on 1 procs for 3 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.876519201 -515.876724202 -515.876724202 Force two-norm initial, final = 1.17129 0.36328 Force max component initial, final = 0.724921 0.21993 Final line search alpha, max atom move = 8.06027e-08 1.77269e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016272 | 0.016272 | 0.016272 | 0.0 | 84.65 Neigh | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 4.00 Comm | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.00158 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573 -515.7724 -515.7724 476.32495 542.59284 -189.7478 1076.1298 -515.7724 0 595 -515.7827 -515.7827 56.832779 62.057827 48.769995 59.670514 -515.7827 0 Loop time of 0.0511498 on 1 procs for 22 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.772397628 -515.782696192 -515.782696192 Force two-norm initial, final = 1.08774 0.121191 Force max component initial, final = 0.849956 0.0490284 Final line search alpha, max atom move = 7.78059e-07 3.8147e-08 Iterations, force evaluations = 22 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035576 | 0.035576 | 0.035576 | 0.0 | 69.55 Neigh | 0.0096202 | 0.0096202 | 0.0096202 | 0.0 | 18.81 Comm | 0.0020025 | 0.0020025 | 0.0020025 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003911 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595 -515.6602 -515.6602 429.97486 250.87348 -142.50521 1181.5563 -515.6602 0 600 -515.66529 -515.66529 -471.73728 -391.04398 -476.88185 -547.28603 -515.66529 0 617 -515.66852 -515.66852 41.865239 34.572847 1.301037 89.721835 -515.66852 0 Loop time of 0.0444632 on 1 procs for 22 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 = -515.660197107 -515.668517907 -515.668517907 Force two-norm initial, final = 1.04844 0.0981241 Force max component initial, final = 0.933572 0.0708872 Final line search alpha, max atom move = 1.07627e-06 7.62939e-08 Iterations, force evaluations = 22 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030729 | 0.030729 | 0.030729 | 0.0 | 69.11 Neigh | 0.0087149 | 0.0087149 | 0.0087149 | 0.0 | 19.60 Comm | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 3.80 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.003276 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617 -515.53566 -515.53566 452.96794 98.864639 -117.18801 1377.2272 -515.53566 0 627 -515.54174 -515.54174 58.091326 113.6606 -148.6508 209.26417 -515.54174 0 Loop time of 0.0331151 on 1 procs for 10 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.535657733 -515.541736369 -515.541736369 Force two-norm initial, final = 1.17118 0.24322 Force max component initial, final = 1.0886 0.165395 Final line search alpha, max atom move = 1.15321e-07 1.90735e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023371 | 0.023371 | 0.023371 | 0.0 | 70.57 Neigh | 0.0060816 | 0.0060816 | 0.0060816 | 0.0 | 18.36 Comm | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.11 Other | | 0.002424 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627 -515.39989 -515.39989 478.99398 32.050343 -224.56779 1629.4994 -515.39989 0 636 -515.4097 -515.4097 865.91419 1067.3003 -33.172085 1563.6143 -515.4097 0 Loop time of 0.0334661 on 1 procs for 9 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 = -515.399894859 -515.409699975 -515.409699975 Force two-norm initial, final = 1.39445 1.50364 Force max component initial, final = 1.28842 1.23607 Final line search alpha, max atom move = 4.40811e-09 5.44874e-09 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024058 | 0.024058 | 0.024058 | 0.0 | 71.89 Neigh | 0.0057087 | 0.0057087 | 0.0057087 | 0.0 | 17.06 Comm | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002467 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636 -515.2658 -515.2658 1274.191 856.14684 -67.088335 3033.5144 -515.2658 0 655 -515.28315 -515.28315 120.57939 734.18966 -772.206 399.7545 -515.28315 0 Loop time of 0.0430951 on 1 procs for 19 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 = -515.265802574 -515.283153082 -515.283153082 Force two-norm initial, final = 2.54987 0.914975 Force max component initial, final = 2.39834 0.610901 Final line search alpha, max atom move = 7.59963e-09 4.64262e-09 Iterations, force evaluations = 19 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031476 | 0.031476 | 0.031476 | 0.0 | 73.04 Neigh | 0.0067899 | 0.0067899 | 0.0067899 | 0.0 | 15.76 Comm | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.003257 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655 -515.14703 -515.14703 489.26519 438.01936 -763.2714 1793.0476 -515.14703 0 680 -515.16502 -515.16502 91.535165 108.5915 89.346003 76.667992 -515.16502 0 Loop time of 0.0527911 on 1 procs for 25 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 = -515.147028607 -515.16502476 -515.16502476 Force two-norm initial, final = 1.66668 0.18564 Force max component initial, final = 1.41885 0.085959 Final line search alpha, max atom move = 2.79573e-07 2.40318e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03689 | 0.03689 | 0.03689 | 0.0 | 69.88 Neigh | 0.0097861 | 0.0097861 | 0.0097861 | 0.0 | 18.54 Comm | 0.0020065 | 0.0020065 | 0.0020065 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.11 Other | | 0.004052 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680 -515.04291 -515.04291 425.65126 -195.71754 138.59615 1334.0752 -515.04291 0 697 -515.04994 -515.04994 57.336173 336.97999 -106.44399 -58.527484 -515.04994 0 Loop time of 0.0501959 on 1 procs for 17 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.042908715 -515.049938021 -515.049938021 Force two-norm initial, final = 1.15792 0.299372 Force max component initial, final = 1.05618 0.266958 Final line search alpha, max atom move = 7.14476e-08 1.90735e-08 Iterations, force evaluations = 17 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032712 | 0.032712 | 0.032712 | 0.0 | 65.17 Neigh | 0.011855 | 0.011855 | 0.011855 | 0.0 | 23.62 Comm | 0.0020313 | 0.0020313 | 0.0020313 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.07 Other | | 0.003562 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 24 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697 -514.93842 -514.93842 393.93747 103.03976 -36.906662 1115.6793 -514.93842 0 700 -514.93962 -514.93962 919.24452 209.10252 439.39644 2109.2346 -514.93962 0 713 -514.94468 -514.94468 58.136102 103.29004 62.635611 8.4826567 -514.94468 0 Loop time of 0.0440001 on 1 procs for 16 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 = -514.938422118 -514.9446766 -514.9446766 Force two-norm initial, final = 0.947463 0.17167 Force max component initial, final = 0.883587 0.0818326 Final line search alpha, max atom move = 2.239e-07 1.83223e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030234 | 0.030234 | 0.030234 | 0.0 | 68.71 Neigh | 0.0086741 | 0.0086741 | 0.0086741 | 0.0 | 19.71 Comm | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 3.91 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003304 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713 -514.84811 -514.84811 415.50873 21.590992 141.29721 1083.638 -514.84811 0 736 -514.85581 -514.85581 57.57108 100.60136 55.80476 16.307118 -514.85581 0 Loop time of 0.055773 on 1 procs for 23 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 = -514.848110198 -514.855812924 -514.855812924 Force two-norm initial, final = 0.908472 0.147333 Force max component initial, final = 0.858513 0.0797358 Final line search alpha, max atom move = 5.56408e-07 4.43657e-08 Iterations, force evaluations = 23 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037994 | 0.037994 | 0.037994 | 0.0 | 68.12 Neigh | 0.011545 | 0.011545 | 0.011545 | 0.0 | 20.70 Comm | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.07 Other | | 0.004081 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736 -514.77629 -514.77629 424.99611 160.62063 132.91769 981.45001 -514.77629 0 752 -514.78307 -514.78307 191.33041 502.92827 244.10249 -173.03953 -514.78307 0 Loop time of 0.0411351 on 1 procs for 16 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 = -514.776288977 -514.783069402 -514.783069402 Force two-norm initial, final = 0.866197 0.489428 Force max component initial, final = 0.777836 0.398762 Final line search alpha, max atom move = 4.78318e-08 1.90735e-08 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026288 | 0.026288 | 0.026288 | 0.0 | 63.91 Neigh | 0.010495 | 0.010495 | 0.010495 | 0.0 | 25.51 Comm | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 4.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.002661 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 26 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752 -514.72483 -514.72483 509.70176 621.09192 308.08069 599.93267 -514.72483 0 754 -514.72485 -514.72485 144.02483 227.76513 -2.9648749 207.27425 -514.72485 0 Loop time of 0.02194 on 1 procs for 2 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.724832001 -514.724851322 -514.724851322 Force two-norm initial, final = 0.757308 0.324457 Force max component initial, final = 0.492392 0.180591 Final line search alpha, max atom move = 1.05617e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017742 | 0.017742 | 0.017742 | 0.0 | 80.86 Neigh | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 7.17 Comm | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001878 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754 -514.68326 -514.68326 378.02271 320.53428 40.733042 772.8008 -514.68326 0 756 -514.68328 -514.68328 244.91993 201.35451 -41.219672 574.62494 -514.68328 0 Loop time of 0.0283809 on 1 procs for 2 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 = -514.68326034 -514.683283481 -514.683283481 Force two-norm initial, final = 0.747653 0.593321 Force max component initial, final = 0.612792 0.45566 Final line search alpha, max atom move = 2.09295e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022335 | 0.022335 | 0.022335 | 0.0 | 78.70 Neigh | 0.0024483 | 0.0024483 | 0.0024483 | 0.0 | 8.63 Comm | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002604 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756 -514.66045 -514.66045 372.59771 253.35578 -23.950642 888.388 -514.66045 0 769 -514.67182 -514.67182 291.77699 123.36413 248.14997 503.81686 -514.67182 0 Loop time of 0.0370209 on 1 procs for 13 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.660452707 -514.671818966 -514.671818966 Force two-norm initial, final = 0.845568 0.519467 Force max component initial, final = 0.704501 0.399567 Final line search alpha, max atom move = 4.29006e-08 1.71417e-08 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028063 | 0.028063 | 0.028063 | 0.0 | 75.80 Neigh | 0.0045388 | 0.0045388 | 0.0045388 | 0.0 | 12.26 Comm | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.003102 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769 -514.66931 -514.66931 307.83544 144.27519 236.60538 542.62576 -514.66931 0 770 -514.66931 -514.66931 307.83544 144.27519 236.60538 542.62576 -514.66931 0 Loop time of 0.018373 on 1 procs for 1 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.669308075 -514.669308075 -514.669308075 Force two-norm initial, final = 0.546352 0.546352 Force max component initial, final = 0.430436 0.430436 Final line search alpha, max atom move = 2.2156e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014995 | 0.014995 | 0.014995 | 0.0 | 81.62 Neigh | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 6.82 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001523 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770 -514.68476 -514.68476 209.65507 126.78904 195.8566 306.31957 -514.68476 0 771 -514.68476 -514.68476 209.65507 126.78904 195.8566 306.31957 -514.68476 0 Loop time of 0.0188651 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.684764719 -514.684764719 -514.684764719 Force two-norm initial, final = 0.377519 0.377519 Force max component initial, final = 0.242987 0.242987 Final line search alpha, max atom move = 7.8496e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015701 | 0.015701 | 0.015701 | 0.0 | 83.23 Neigh | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 4.74 Comm | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001656 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771 -514.71733 -514.71733 -3.033394 61.957645 128.29203 -199.34986 -514.71733 0 772 -514.71733 -514.71733 -3.033394 61.957645 128.29203 -199.34986 -514.71733 0 Loop time of 0.0182509 on 1 procs for 1 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.717329887 -514.717329887 -514.717329887 Force two-norm initial, final = 0.279907 0.279907 Force max component initial, final = 0.158133 0.158133 Final line search alpha, max atom move = 1.20616e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015286 | 0.015286 | 0.015286 | 0.0 | 83.76 Neigh | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 4.34 Comm | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.00157 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772 -514.7653 -514.7653 -314.43505 -43.6089 41.331271 -941.02753 -514.7653 0 774 -514.7655 -514.7655 231.71675 274.33033 303.33326 117.48665 -514.7655 0 Loop time of 0.019721 on 1 procs for 2 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.765297404 -514.765496166 -514.765496166 Force two-norm initial, final = 0.804171 0.449015 Force max component initial, final = 0.746466 0.240538 Final line search alpha, max atom move = 3.81723e-08 9.18192e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016615 | 0.016615 | 0.016615 | 0.0 | 84.25 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 3.90 Comm | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001702 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774 -514.82686 -514.82686 -142.52428 170.67644 205.24229 -803.49157 -514.82686 0 800 -514.8372 -514.8372 633.14823 530.62477 423.76984 945.05009 -514.8372 0 811 -514.83723 -514.83723 101.52068 41.336853 -32.787207 296.01239 -514.83723 0 Loop time of 0.10013 on 1 procs for 37 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 = -514.826861653 -514.837234878 -514.837234878 Force two-norm initial, final = 0.832249 0.298606 Force max component initial, final = 0.637165 0.23475 Final line search alpha, max atom move = 8.12502e-08 1.90735e-08 Iterations, force evaluations = 37 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061006 | 0.061006 | 0.061006 | 0.0 | 60.93 Neigh | 0.028095 | 0.028095 | 0.028095 | 0.0 | 28.06 Comm | 0.0043232 | 0.0043232 | 0.0043232 | 0.0 | 4.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.07 Other | | 0.006619 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4311 ave 4311 max 4311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811 -514.91817 -514.91817 -299.10578 43.983535 -135.84162 -805.45926 -514.91817 0 813 -514.91834 -514.91834 238.12982 308.80814 249.33074 156.25056 -514.91834 0 Loop time of 0.01825 on 1 procs for 2 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.918166681 -514.918342252 -514.918342252 Force two-norm initial, final = 0.725304 0.469861 Force max component initial, final = 0.638484 0.244712 Final line search alpha, max atom move = 3.69068e-08 9.03152e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015496 | 0.015496 | 0.015496 | 0.0 | 84.91 Neigh | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 4.12 Comm | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.00142 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813 -515.00586 -515.00586 -134.39853 435.76547 151.11783 -990.0789 -515.00586 0 822 -515.02191 -515.02191 104.20592 123.98528 77.917086 110.71541 -515.02191 0 Loop time of 0.0281081 on 1 procs for 9 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 = -515.005861492 -515.02191381 -515.02191381 Force two-norm initial, final = 1.04565 0.311118 Force max component initial, final = 0.784589 0.098198 Final line search alpha, max atom move = 9.71175e-08 9.53674e-09 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021061 | 0.021061 | 0.021061 | 0.0 | 74.93 Neigh | 0.003875 | 0.003875 | 0.003875 | 0.0 | 13.79 Comm | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.11 Other | | 0.002131 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822 -515.12519 -515.12519 -275.90224 366.3892 -10.452234 -1183.6437 -515.12519 0 825 -515.12552 -515.12552 267.17789 293.96295 222.17914 285.39157 -515.12552 0 Loop time of 0.0209141 on 1 procs for 3 steps with 116 atoms 114.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.125194735 -515.125516348 -515.125516348 Force two-norm initial, final = 1.06533 0.556004 Force max component initial, final = 0.937581 0.23274 Final line search alpha, max atom move = 2.04879e-08 4.76837e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016979 | 0.016979 | 0.016979 | 0.0 | 81.18 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 7.57 Comm | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001657 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825 -515.2263 -515.2263 -108.55947 528.10531 148.60178 -1002.3855 -515.2263 0 849 -515.26957 -515.26957 466.07343 996.56556 45.378096 356.27663 -515.26957 0 Loop time of 0.0424409 on 1 procs for 24 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 = -515.226301703 -515.269573811 -515.269573811 Force two-norm initial, final = 1.13607 0.843726 Force max component initial, final = 0.793752 0.788562 Final line search alpha, max atom move = 1.24521e-08 9.81924e-09 Iterations, force evaluations = 24 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033916 | 0.033916 | 0.033916 | 0.0 | 79.91 Neigh | 0.003469 | 0.003469 | 0.003469 | 0.0 | 8.17 Comm | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.003601 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849 -515.39207 -515.39207 3.0132395 1184.5652 19.144273 -1194.6698 -515.39207 0 860 -515.4022 -515.4022 193.19037 175.81995 194.47538 209.27578 -515.4022 0 Loop time of 0.0369251 on 1 procs for 11 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 = -515.392069957 -515.402201225 -515.402201225 Force two-norm initial, final = 1.38814 0.339867 Force max component initial, final = 0.945189 0.165622 Final line search alpha, max atom move = 9.01637e-08 1.49331e-08 Iterations, force evaluations = 11 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028235 | 0.028235 | 0.028235 | 0.0 | 76.47 Neigh | 0.0040932 | 0.0040932 | 0.0040932 | 0.0 | 11.09 Comm | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.003285 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860 -515.52652 -515.52652 -314.32985 244.16657 203.10847 -1390.2646 -515.52652 0 863 -515.527 -515.527 351.58312 336.66721 325.21558 392.86657 -515.527 0 Loop time of 0.0204341 on 1 procs for 3 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.52652456 -515.526998108 -515.526998108 Force two-norm initial, final = 1.24986 0.721938 Force max component initial, final = 1.0996 0.310791 Final line search alpha, max atom move = 1.53427e-08 4.76837e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016587 | 0.016587 | 0.016587 | 0.0 | 81.17 Neigh | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 7.47 Comm | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001615 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863 -515.63743 -515.63743 -157.12059 256.6578 346.83293 -1074.8525 -515.63743 0 882 -515.68335 -515.68335 135.56232 664.3304 -516.16017 258.51671 -515.68335 0 Loop time of 0.0381162 on 1 procs for 19 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 = -515.637434663 -515.683347149 -515.683347149 Force two-norm initial, final = 1.26518 0.723237 Force max component initial, final = 0.849804 0.525017 Final line search alpha, max atom move = 1.81646e-08 9.53674e-09 Iterations, force evaluations = 19 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03047 | 0.03047 | 0.03047 | 0.0 | 79.94 Neigh | 0.0030453 | 0.0030453 | 0.0030453 | 0.0 | 7.99 Comm | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.003285 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882 -515.80456 -515.80456 -391.95244 461.33845 -410.28056 -1226.9152 -515.80456 0 884 -515.80489 -515.80489 400.15811 532.06598 316.98803 351.42031 -515.80489 0 Loop time of 0.0178502 on 1 procs for 2 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 = -515.804559106 -515.804885778 -515.804885778 Force two-norm initial, final = 1.19001 0.744571 Force max component initial, final = 0.969476 0.420159 Final line search alpha, max atom move = 1.72662e-08 7.25457e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015044 | 0.015044 | 0.015044 | 0.0 | 84.28 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 4.32 Comm | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001463 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884 -515.90212 -515.90212 -40.998201 234.41976 462.36828 -819.78264 -515.90212 0 890 -515.92286 -515.92286 58.517915 144.39348 -27.460227 58.620491 -515.92286 0 Loop time of 0.0215912 on 1 procs for 6 steps with 116 atoms 111.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.902115166 -515.922855009 -515.922855009 Force two-norm initial, final = 1.07736 0.344259 Force max component initial, final = 0.647477 0.114016 Final line search alpha, max atom move = 8.36443e-08 9.53674e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018318 | 0.018318 | 0.018318 | 0.0 | 84.84 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 3.59 Comm | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001796 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890 -516.00286 -516.00286 -246.20537 -185.74948 245.35532 -798.22194 -516.00286 0 900 -516.02213 -516.02213 1044.511 2795.6284 -777.95376 1115.8584 -516.02213 0 913 -516.03177 -516.03177 127.42038 265.4833 10.339376 106.43846 -516.03177 0 Loop time of 0.0382719 on 1 procs for 23 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.002862329 -516.031766013 -516.031766013 Force two-norm initial, final = 0.79731 0.347655 Force max component initial, final = 0.630331 0.209598 Final line search alpha, max atom move = 9.10003e-08 1.90735e-08 Iterations, force evaluations = 23 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030896 | 0.030896 | 0.030896 | 0.0 | 80.73 Neigh | 0.0030372 | 0.0030372 | 0.0030372 | 0.0 | 7.94 Comm | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 3.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.11 Other | | 0.003 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913 -516.08377 -516.08377 -13.407083 -101.0429 419.03825 -358.2166 -516.08377 0 930 -516.08926 -516.08926 45.976778 -11.302272 86.599402 62.633205 -516.08926 0 Loop time of 0.035238 on 1 procs for 17 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.083771916 -516.089256555 -516.089256555 Force two-norm initial, final = 0.53969 0.175482 Force max component initial, final = 0.330796 0.0683487 Final line search alpha, max atom move = 2.79061e-07 1.90735e-08 Iterations, force evaluations = 17 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026217 | 0.026217 | 0.026217 | 0.0 | 74.40 Neigh | 0.005029 | 0.005029 | 0.005029 | 0.0 | 14.27 Comm | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002681 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19592 ave 19592 max 19592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19592 Ave neighs/atom = 168.897 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930 -516.1047 -516.1047 11.159841 -460.96048 556.16717 -61.727173 -516.1047 0 936 -516.10678 -516.10678 41.222695 3.2795737 -4.6390829 125.02759 -516.10678 0 Loop time of 0.0231321 on 1 procs for 6 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.104703199 -516.106783436 -516.106783436 Force two-norm initial, final = 0.595384 0.235767 Force max component initial, final = 0.439025 0.0986987 Final line search alpha, max atom move = 1.16534e-07 1.15017e-08 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018173 | 0.018173 | 0.018173 | 0.0 | 78.56 Neigh | 0.002408 | 0.002408 | 0.002408 | 0.0 | 10.41 Comm | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.001759 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936 -516.08954 -516.08954 77.44331 6.3978014 -35.297347 261.22948 -516.08954 0 941 -516.09118 -516.09118 98.797945 110.61005 102.54285 83.240939 -516.09118 0 Loop time of 0.0241129 on 1 procs for 5 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 = -516.089540802 -516.091180237 -516.091180237 Force two-norm initial, final = 0.307091 0.187824 Force max component initial, final = 0.206203 0.087313 Final line search alpha, max atom move = 1.99102e-07 1.73842e-08 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017673 | 0.017673 | 0.017673 | 0.0 | 73.29 Neigh | 0.0036595 | 0.0036595 | 0.0036595 | 0.0 | 15.18 Comm | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.001835 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941 -516.07031 -516.07031 145.5111 -398.14618 574.44519 260.2343 -516.07031 0 957 -516.07301 -516.07301 101.5243 21.457367 147.80556 135.30999 -516.07301 0 Loop time of 0.0397542 on 1 procs for 16 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 = -516.070306512 -516.073011971 -516.073011971 Force two-norm initial, final = 0.602633 0.187764 Force max component initial, final = 0.453438 0.116649 Final line search alpha, max atom move = 3.27025e-07 3.8147e-08 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029265 | 0.029265 | 0.029265 | 0.0 | 73.61 Neigh | 0.0058196 | 0.0058196 | 0.0058196 | 0.0 | 14.64 Comm | 0.001451 | 0.001451 | 0.001451 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.10 Other | | 0.003181 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957 -516.02775 -516.02775 234.50676 -436.91584 617.64806 522.78805 -516.02775 0 964 -516.02876 -516.02876 244.90001 111.65923 504.13343 118.90738 -516.02876 0 Loop time of 0.0206912 on 1 procs for 7 steps with 116 atoms 116.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.027746442 -516.028760907 -516.028760907 Force two-norm initial, final = 0.73931 0.431794 Force max component initial, final = 0.487548 0.397915 Final line search alpha, max atom move = 4.21936e-08 1.67895e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017654 | 0.017654 | 0.017654 | 0.0 | 85.32 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 3.76 Comm | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001633 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964 -515.9708 -515.9708 468.92453 -192.94561 944.16989 655.54932 -515.9708 0 970 -515.97086 -515.97086 233.97767 -285.08956 613.11663 373.90595 -515.97086 0 Loop time of 0.0252068 on 1 procs for 6 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 = -515.970803746 -515.970864872 -515.970864872 Force two-norm initial, final = 0.929895 0.624657 Force max component initial, final = 0.74529 0.483988 Final line search alpha, max atom move = 1.97045e-08 9.53674e-09 Iterations, force evaluations = 6 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022082 | 0.022082 | 0.022082 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.002387 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970 -515.90931 -515.90931 509.8003 -464.32094 1010.4529 983.26898 -515.90931 0 978 -515.91219 -515.91219 265.5101 126.42297 430.12853 239.97881 -515.91219 0 Loop time of 0.024992 on 1 procs for 8 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.909313767 -515.912185242 -515.912185242 Force two-norm initial, final = 1.20281 0.421305 Force max component initial, final = 0.797715 0.33956 Final line search alpha, max atom move = 4.364e-08 1.48184e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019791 | 0.019791 | 0.019791 | 0.0 | 79.19 Neigh | 0.0023279 | 0.0023279 | 0.0023279 | 0.0 | 9.31 Comm | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002017 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978 -515.85765 -515.85765 532.52631 18.732761 746.73386 832.1123 -515.85765 0 979 -515.85765 -515.85765 532.52631 18.732761 746.73386 832.1123 -515.85765 0 Loop time of 0.0163009 on 1 procs for 1 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 = -515.857652524 -515.857652524 -515.857652524 Force two-norm initial, final = 0.898051 0.898051 Force max component initial, final = 0.65703 0.65703 Final line search alpha, max atom move = 1.45149e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01366 | 0.01366 | 0.01366 | 0.0 | 83.80 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 4.82 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001344 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979 -515.81165 -515.81165 751.67915 -86.984029 984.97225 1357.0492 -515.81165 0 987 -515.8151 -515.8151 223.35743 -3.4627142 692.68941 -19.154398 -515.8151 0 Loop time of 0.0263772 on 1 procs for 8 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.811646584 -515.815101443 -515.815101443 Force two-norm initial, final = 1.35124 0.577034 Force max component initial, final = 1.07152 0.547169 Final line search alpha, max atom move = 3.37725e-08 1.84793e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019572 | 0.019572 | 0.019572 | 0.0 | 74.20 Neigh | 0.0038199 | 0.0038199 | 0.0038199 | 0.0 | 14.48 Comm | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002008 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987 -515.783 -515.783 393.45122 -81.770862 840.96697 421.15754 -515.783 0 988 -515.783 -515.783 393.45122 -81.770862 840.96697 421.15754 -515.783 0 Loop time of 0.015841 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.782997997 -515.782997997 -515.782997997 Force two-norm initial, final = 0.761928 0.761928 Force max component initial, final = 0.664262 0.664262 Final line search alpha, max atom move = 1.43569e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014056 | 0.014056 | 0.014056 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001322 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988 -515.7634 -515.7634 514.39763 -116.37029 906.26948 753.2937 -515.7634 0 989 -515.7634 -515.7634 514.39763 -116.37029 906.26948 753.2937 -515.7634 0 Loop time of 0.0159149 on 1 procs for 1 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 = -515.763401613 -515.763401613 -515.763401613 Force two-norm initial, final = 0.950065 0.950065 Force max component initial, final = 0.715843 0.715843 Final line search alpha, max atom move = 1.33224e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014096 | 0.014096 | 0.014096 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001354 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989 -515.75737 -515.75737 587.98091 -89.829724 887.56514 966.20733 -515.75737 0 990 -515.75737 -515.75737 587.98091 -89.829724 887.56514 966.20733 -515.75737 0 Loop time of 0.0182159 on 1 procs for 1 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.757365626 -515.757365626 -515.757365626 Force two-norm initial, final = 1.05472 1.05472 Force max component initial, final = 0.763186 0.763186 Final line search alpha, max atom move = 6.24798e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015508 | 0.015508 | 0.015508 | 0.0 | 85.14 Neigh | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 4.24 Comm | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001392 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990 -515.76504 -515.76504 608.19795 -10.371082 783.79055 1051.1744 -515.76504 0 991 -515.76504 -515.76504 608.19795 -10.371082 783.79055 1051.1744 -515.76504 0 Loop time of 0.0177341 on 1 procs for 1 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.765042406 -515.765042406 -515.765042406 Force two-norm initial, final = 1.05533 1.05533 Force max component initial, final = 0.8303 0.8303 Final line search alpha, max atom move = 5.74295e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014954 | 0.014954 | 0.014954 | 0.0 | 84.32 Neigh | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 4.26 Comm | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001462 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991 -515.78575 -515.78575 565.07233 92.319836 598.47289 1004.4243 -515.78575 0 992 -515.78575 -515.78575 565.07233 92.319836 598.47289 1004.4243 -515.78575 0 Loop time of 0.016963 on 1 procs for 1 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 = -515.785747999 -515.785747999 -515.785747999 Force two-norm initial, final = 0.957438 0.957438 Force max component initial, final = 0.793373 0.793373 Final line search alpha, max atom move = 1.20205e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014293 | 0.014293 | 0.014293 | 0.0 | 84.26 Neigh | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 4.52 Comm | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001341 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992 -515.81775 -515.81775 455.72872 194.3806 335.68081 837.12475 -515.81775 0 993 -515.81775 -515.81775 455.72872 194.3806 335.68081 837.12475 -515.81775 0 Loop time of 0.0170789 on 1 procs for 1 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 = -515.817751272 -515.817751272 -515.817751272 Force two-norm initial, final = 0.793875 0.793875 Force max component initial, final = 0.661227 0.661227 Final line search alpha, max atom move = 1.44228e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014328 | 0.014328 | 0.014328 | 0.0 | 83.89 Neigh | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 4.75 Comm | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.13 Other | | 0.001398 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993 -515.85789 -515.85789 299.2407 310.50735 6.6842017 580.53056 -515.85789 0 994 -515.85789 -515.85789 299.2407 310.50735 6.6842017 580.53056 -515.85789 0 Loop time of 0.0170481 on 1 procs for 1 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 = -515.85788633 -515.85788633 -515.85788633 Force two-norm initial, final = 0.665659 0.665659 Force max component initial, final = 0.458549 0.458549 Final line search alpha, max atom move = 2.07977e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014406 | 0.014406 | 0.014406 | 0.0 | 84.50 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 4.59 Comm | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001334 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994 -515.90061 -515.90061 142.62687 505.12023 -369.86037 292.62077 -515.90061 0 999 -515.90822 -515.90822 426.15042 492.38341 149.13007 636.93777 -515.90822 0 Loop time of 0.022377 on 1 procs for 5 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 = -515.900613674 -515.908223139 -515.908223139 Force two-norm initial, final = 0.755408 0.655887 Force max component initial, final = 0.398984 0.50305 Final line search alpha, max atom move = 1.59024e-08 7.99973e-09 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018237 | 0.018237 | 0.018237 | 0.0 | 81.50 Neigh | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 7.02 Comm | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001842 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999 -515.94775 -515.94775 321.74802 866.64585 -279.09372 377.69194 -515.94775 0 1000 -515.94778 -515.94778 -272.76168 -102.51852 -460.4486 -255.31792 -515.94778 0 1007 -515.94837 -515.94837 156.68272 74.069046 -38.45624 434.43534 -515.94837 0 Loop time of 0.025151 on 1 procs for 8 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.94774969 -515.948373667 -515.948373667 Force two-norm initial, final = 0.793219 0.366241 Force max component initial, final = 0.684399 0.34313 Final line search alpha, max atom move = 5.49643e-08 1.88599e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021438 | 0.021438 | 0.021438 | 0.0 | 85.24 Neigh | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 3.13 Comm | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 3.03 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.04 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.13 Other | | 0.002121 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007 -515.97171 -515.97171 112.3169 533.51943 -475.20791 278.63918 -515.97171 0 1012 -515.97281 -515.97281 408.186 145.87397 364.18099 714.50303 -515.97281 0 Loop time of 0.0215101 on 1 procs for 5 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 = -515.971709248 -515.972811521 -515.972811521 Force two-norm initial, final = 0.624052 0.646889 Force max component initial, final = 0.421362 0.564271 Final line search alpha, max atom move = 1.63628e-08 9.23305e-09 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017678 | 0.017678 | 0.017678 | 0.0 | 82.19 Neigh | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 7.10 Comm | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.07 Other | | 0.001597 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012 -515.97089 -515.97089 414.51508 603.40568 -74.254735 714.39431 -515.97089 0 1013 -515.97089 -515.97089 414.51508 603.40568 -74.254735 714.39431 -515.97089 0 Loop time of 0.0173509 on 1 procs for 1 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 = -515.970891048 -515.970891048 -515.970891048 Force two-norm initial, final = 0.743565 0.743565 Force max component initial, final = 0.56411 0.56411 Final line search alpha, max atom move = 1.69058e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014749 | 0.014749 | 0.014749 | 0.0 | 85.00 Neigh | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 4.48 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001307 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013 -515.93717 -515.93717 483.53172 989.78591 -478.51826 939.3275 -515.93717 0 1017 -515.93732 -515.93732 72.146314 76.158762 91.472709 48.807472 -515.93732 0 Loop time of 0.020035 on 1 procs for 4 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 = -515.937174855 -515.937322819 -515.937322819 Force two-norm initial, final = 1.14779 0.152927 Force max component initial, final = 0.781568 0.0722751 Final line search alpha, max atom move = 3.90106e-07 2.8195e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017032 | 0.017032 | 0.017032 | 0.0 | 85.01 Neigh | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 4.01 Comm | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001577 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017 -515.86977 -515.86977 233.34083 394.56812 -256.98593 562.44029 -515.86977 0 1018 -515.86977 -515.86977 233.34083 394.56812 -256.98593 562.44029 -515.86977 0 Loop time of 0.0173829 on 1 procs for 1 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.869766825 -515.869766825 -515.869766825 Force two-norm initial, final = 0.642728 0.642728 Force max component initial, final = 0.444225 0.444225 Final line search alpha, max atom move = 2.14683e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014664 | 0.014664 | 0.014664 | 0.0 | 84.36 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 4.53 Comm | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.001381 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018 -515.76834 -515.76834 508.5134 649.57963 -540.70581 1416.6664 -515.76834 0 1025 -515.77764 -515.77764 70.527387 245.05798 -93.857465 60.381641 -515.77764 0 Loop time of 0.028316 on 1 procs for 7 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 = -515.768341704 -515.777638974 -515.777638974 Force two-norm initial, final = 1.41604 0.284251 Force max component initial, final = 1.11891 0.193603 Final line search alpha, max atom move = 1.07228e-07 2.07597e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022227 | 0.022227 | 0.022227 | 0.0 | 78.50 Neigh | 0.0027623 | 0.0027623 | 0.0027623 | 0.0 | 9.76 Comm | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.10 Other | | 0.002389 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025 -515.65749 -515.65749 434.42546 418.69969 -277.32702 1161.9037 -515.65749 0 1037 -515.6665 -515.6665 112.45102 103.17765 133.10864 101.06677 -515.6665 0 Loop time of 0.031884 on 1 procs for 12 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 = -515.65748692 -515.666498719 -515.666498719 Force two-norm initial, final = 1.06552 0.218324 Force max component initial, final = 0.918003 0.10522 Final line search alpha, max atom move = 1.77427e-07 1.86689e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024019 | 0.024019 | 0.024019 | 0.0 | 75.33 Neigh | 0.0040667 | 0.0040667 | 0.0040667 | 0.0 | 12.75 Comm | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002651 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037 -515.53056 -515.53056 526.43752 155.44497 7.4279209 1416.4397 -515.53056 0 1052 -515.54483 -515.54483 161.18727 220.30989 100.40787 162.84407 -515.54483 0 Loop time of 0.0367489 on 1 procs for 15 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 = -515.530559723 -515.544831556 -515.544831556 Force two-norm initial, final = 1.24633 0.297745 Force max component initial, final = 1.11945 0.174215 Final line search alpha, max atom move = 1.1034e-07 1.9223e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024808 | 0.024808 | 0.024808 | 0.0 | 67.51 Neigh | 0.0078549 | 0.0078549 | 0.0078549 | 0.0 | 21.37 Comm | 0.001483 | 0.001483 | 0.001483 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Other | | 0.00258 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052 -515.41 -515.41 564.12875 139.15088 34.964792 1518.2706 -515.41 0 1067 -515.41735 -515.41735 427.91958 -48.104697 458.83676 873.02668 -515.41735 0 Loop time of 0.0367842 on 1 procs for 15 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.40999511 -515.417348789 -515.417348789 Force two-norm initial, final = 1.25178 0.792299 Force max component initial, final = 1.20046 0.690253 Final line search alpha, max atom move = 1.38163e-08 9.53674e-09 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024887 | 0.024887 | 0.024887 | 0.0 | 67.66 Neigh | 0.0078435 | 0.0078435 | 0.0078435 | 0.0 | 21.32 Comm | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.002571 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067 -515.2805 -515.2805 811.66959 -257.96004 424.05261 2268.9162 -515.2805 0 1080 -515.28871 -515.28871 37.082493 52.116711 -5.00761 64.138378 -515.28871 0 Loop time of 0.032856 on 1 procs for 13 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 = -515.280496145 -515.288708085 -515.288708085 Force two-norm initial, final = 1.87536 0.187488 Force max component initial, final = 1.79437 0.0507148 Final line search alpha, max atom move = 1.88046e-07 9.53674e-09 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023407 | 0.023407 | 0.023407 | 0.0 | 71.24 Neigh | 0.0058587 | 0.0058587 | 0.0058587 | 0.0 | 17.83 Comm | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.13 Other | | 0.002327 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 15 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080 -515.15205 -515.15205 406.55382 -242.57616 -5.8559959 1468.0936 -515.15205 0 1098 -515.16767 -515.16767 132.05615 143.02765 131.01765 122.12315 -515.16767 0 Loop time of 0.039623 on 1 procs for 18 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.152048586 -515.1676673 -515.1676673 Force two-norm initial, final = 1.30014 0.238011 Force max component initial, final = 1.1617 0.113239 Final line search alpha, max atom move = 1.57125e-07 1.77926e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027398 | 0.027398 | 0.027398 | 0.0 | 69.15 Neigh | 0.0078983 | 0.0078983 | 0.0078983 | 0.0 | 19.93 Comm | 0.0015361 | 0.0015361 | 0.0015361 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.05 Other | | 0.002771 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098 -515.04065 -515.04065 473.70636 -172.59581 163.92763 1429.7873 -515.04065 0 1100 -515.04135 -515.04135 140.46956 445.3034 327.29722 -351.19193 -515.04135 0 1110 -515.05061 -515.05061 261.52423 157.96798 150.52022 476.08448 -515.05061 0 Loop time of 0.035193 on 1 procs for 12 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 = -515.040649458 -515.05060948 -515.05060948 Force two-norm initial, final = 1.24776 0.465028 Force max component initial, final = 1.13178 0.376827 Final line search alpha, max atom move = 3.40173e-08 1.28186e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024414 | 0.024414 | 0.024414 | 0.0 | 69.37 Neigh | 0.0068207 | 0.0068207 | 0.0068207 | 0.0 | 19.38 Comm | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 3.96 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002527 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110 -514.93304 -514.93304 609.88556 -92.402416 211.81384 1710.2453 -514.93304 0 1131 -514.94771 -514.94771 256.08508 209.14355 183.39805 375.71363 -514.94771 0 Loop time of 0.0473619 on 1 procs for 21 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 = -514.933039881 -514.947707585 -514.947707585 Force two-norm initial, final = 1.46426 0.487158 Force max component initial, final = 1.35412 0.297488 Final line search alpha, max atom move = 3.92296e-08 1.16703e-08 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031253 | 0.031253 | 0.031253 | 0.0 | 65.99 Neigh | 0.010929 | 0.010929 | 0.010929 | 0.0 | 23.08 Comm | 0.0019069 | 0.0019069 | 0.0019069 | 0.0 | 4.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.003234 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131 -514.85186 -514.85186 608.27083 127.18257 258.24907 1439.3809 -514.85186 0 1146 -514.85822 -514.85822 -63.895941 18.461858 -138.24492 -71.904757 -514.85822 0 Loop time of 0.0421531 on 1 procs for 15 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 = -514.851862504 -514.858218139 -514.858218139 Force two-norm initial, final = 1.19588 0.209227 Force max component initial, final = 1.14017 0.109552 Final line search alpha, max atom move = 1.77095e-07 1.94011e-08 Iterations, force evaluations = 15 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030821 | 0.030821 | 0.030821 | 0.0 | 73.12 Neigh | 0.0063856 | 0.0063856 | 0.0063856 | 0.0 | 15.15 Comm | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.003395 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146 -514.77768 -514.77768 298.99793 69.027415 -61.504307 889.47069 -514.77768 0 1166 -514.7957 -514.7957 86.018499 222.00298 70.43783 -34.385308 -514.7957 0 Loop time of 0.0411189 on 1 procs for 20 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 = -514.777682921 -514.795703777 -514.795703777 Force two-norm initial, final = 0.77625 0.243609 Force max component initial, final = 0.70492 0.176027 Final line search alpha, max atom move = 1.13515e-07 1.99817e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028227 | 0.028227 | 0.028227 | 0.0 | 68.65 Neigh | 0.0082664 | 0.0082664 | 0.0082664 | 0.0 | 20.10 Comm | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 4.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.002918 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166 -514.74027 -514.74027 403.13766 342.88717 136.93745 729.58836 -514.74027 0 1199 -514.74027 -514.74027 399.05833 339.17037 134.00776 723.99687 -514.74027 0 Loop time of 0.0950119 on 1 procs for 33 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 = -514.740266774 -514.740267945 -514.740267945 Force two-norm initial, final = 0.695353 0.690154 Force max component initial, final = 0.578495 0.574062 Final line search alpha, max atom move = 0.00870986 0.005 Iterations, force evaluations = 33 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053306 | 0.053306 | 0.053306 | 0.0 | 56.10 Neigh | 0.031042 | 0.031042 | 0.031042 | 0.0 | 32.67 Comm | 0.0042813 | 0.0042813 | 0.0042813 | 0.0 | 4.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.08 Other | | 0.006302 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199 -514.70084 -514.70084 632.95024 433.30138 180.88436 1284.665 -514.70084 0 1200 -514.70094 -514.70094 204.85977 75.610342 -113.54929 652.51826 -514.70094 0 1208 -514.70521 -514.70521 205.1983 352.69596 35.320457 227.57848 -514.70521 0 Loop time of 0.03722 on 1 procs for 9 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 = -514.700840314 -514.70521168 -514.70521168 Force two-norm initial, final = 1.14894 0.360336 Force max component initial, final = 1.01862 0.279755 Final line search alpha, max atom move = 4.84936e-08 1.35664e-08 Iterations, force evaluations = 9 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027639 | 0.027639 | 0.027639 | 0.0 | 74.26 Neigh | 0.00511 | 0.00511 | 0.00511 | 0.0 | 13.73 Comm | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 3.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.10 Other | | 0.003082 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208 -514.68541 -514.68541 331.53935 411.49764 54.983529 528.13688 -514.68541 0 1209 -514.68541 -514.68541 331.53935 411.49764 54.983529 528.13688 -514.68541 0 Loop time of 0.0182519 on 1 procs for 1 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.685414194 -514.685414194 -514.685414194 Force two-norm initial, final = 0.555966 0.555966 Force max component initial, final = 0.418915 0.418915 Final line search alpha, max atom move = 2.27653e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01508 | 0.01508 | 0.01508 | 0.0 | 82.62 Neigh | 0.001054 | 0.001054 | 0.001054 | 0.0 | 5.78 Comm | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.16 Other | | 0.001491 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209 -514.68323 -514.68323 347.16298 431.94063 43.684181 565.86413 -514.68323 0 1210 -514.68323 -514.68323 347.16298 431.94063 43.684181 565.86413 -514.68323 0 Loop time of 0.0194471 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.683232793 -514.683232793 -514.683232793 Force two-norm initial, final = 0.588932 0.588932 Force max component initial, final = 0.44884 0.44884 Final line search alpha, max atom move = 2.12475e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015975 | 0.015975 | 0.015975 | 0.0 | 82.14 Neigh | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 6.55 Comm | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.13 Other | | 0.001558 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210 -514.6988 -514.6988 248.46546 413.85507 0.7847865 330.75652 -514.6988 0 1211 -514.6988 -514.6988 248.46546 413.85507 0.7847865 330.75652 -514.6988 0 Loop time of 0.015805 on 1 procs for 1 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.69879657 -514.69879657 -514.69879657 Force two-norm initial, final = 0.442533 0.442533 Force max component initial, final = 0.328267 0.328267 Final line search alpha, max atom move = 5.81035e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014048 | 0.014048 | 0.014048 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001288 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211 -514.73123 -514.73123 37.251007 350.5908 -69.730477 -169.1073 -514.73123 0 1213 -514.73124 -514.73124 5.7202305 215.61927 -77.525214 -120.93337 -514.73124 0 Loop time of 0.019038 on 1 procs for 2 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.73123299 -514.731244551 -514.731244551 Force two-norm initial, final = 0.354789 0.263589 Force max component initial, final = 0.278087 0.171022 Final line search alpha, max atom move = 1.11527e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016797 | 0.016797 | 0.016797 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001668 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213 -514.77897 -514.77897 -303.63298 112.31927 -167.94258 -855.27562 -514.77897 0 1215 -514.77919 -514.77919 234.72106 327.04081 233.8765 143.24587 -514.77919 0 Loop time of 0.017837 on 1 procs for 2 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.778967922 -514.779185025 -514.779185025 Force two-norm initial, final = 0.763516 0.459342 Force max component initial, final = 0.678411 0.25932 Final line search alpha, max atom move = 3.3021e-08 8.56301e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015026 | 0.015026 | 0.015026 | 0.0 | 84.24 Neigh | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 4.48 Comm | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.00146 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215 -514.84021 -514.84021 -135.67105 226.92679 133.56969 -767.50963 -514.84021 0 1222 -514.8489 -514.8489 322.45538 643.25424 402.69397 -78.582059 -514.8489 0 Loop time of 0.023422 on 1 procs for 7 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.840210107 -514.848896034 -514.848896034 Force two-norm initial, final = 0.8309 0.628205 Force max component initial, final = 0.608604 0.509929 Final line search alpha, max atom move = 1.82953e-08 9.32929e-09 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019361 | 0.019361 | 0.019361 | 0.0 | 82.66 Neigh | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 6.61 Comm | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.001761 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222 -514.92736 -514.92736 -71.595697 641.16654 300.10718 -1156.0608 -514.92736 0 1235 -514.93683 -514.93683 88.783473 135.3192 42.797235 88.233986 -514.93683 0 Loop time of 0.0312331 on 1 procs for 13 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.927358512 -514.936830281 -514.936830281 Force two-norm initial, final = 1.13969 0.203414 Force max component initial, final = 0.916313 0.107202 Final line search alpha, max atom move = 2.21506e-07 2.37458e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024179 | 0.024179 | 0.024179 | 0.0 | 77.41 Neigh | 0.0035572 | 0.0035572 | 0.0035572 | 0.0 | 11.39 Comm | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002415 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235 -515.0297 -515.0297 -288.65042 282.7588 -51.47159 -1097.2385 -515.0297 0 1238 -515.03003 -515.03003 235.38719 237.9559 190.01712 278.18857 -515.03003 0 Loop time of 0.026546 on 1 procs for 3 steps with 116 atoms 105.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.029698259 -515.030028985 -515.030028985 Force two-norm initial, final = 0.996383 0.538759 Force max component initial, final = 0.869425 0.220461 Final line search alpha, max atom move = 2.16291e-08 4.76837e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02147 | 0.02147 | 0.02147 | 0.0 | 80.88 Neigh | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 6.81 Comm | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002378 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238 -515.12456 -515.12456 -115.69349 462.28447 109.26633 -918.63127 -515.12456 0 1250 -515.15069 -515.15069 301.38134 184.72592 354.28042 365.13768 -515.15069 0 Loop time of 0.03409 on 1 procs for 12 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 = -515.124558568 -515.150685575 -515.150685575 Force two-norm initial, final = 1.09158 0.480236 Force max component initial, final = 0.727677 0.289203 Final line search alpha, max atom move = 4.99587e-08 1.44482e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027056 | 0.027056 | 0.027056 | 0.0 | 79.37 Neigh | 0.00297 | 0.00297 | 0.00297 | 0.0 | 8.71 Comm | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002911 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250 -515.26552 -515.26552 -104.8225 440.63664 307.02694 -1062.1311 -515.26552 0 1252 -515.26582 -515.26582 124.47679 92.604643 71.462435 209.36329 -515.26582 0 Loop time of 0.0190539 on 1 procs for 2 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 = -515.26552484 -515.265824101 -515.265824101 Force two-norm initial, final = 0.998211 0.379742 Force max component initial, final = 0.840784 0.165787 Final line search alpha, max atom move = 7.89257e-08 1.30848e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016068 | 0.016068 | 0.016068 | 0.0 | 84.33 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 3.92 Comm | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001632 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252 -515.37385 -515.37385 -294.86043 262.06379 39.317885 -1185.963 -515.37385 0 1290 -515.41221 -515.41221 -38.067014 428.38203 -498.98276 -43.600307 -515.41221 0 Loop time of 0.055434 on 1 procs for 38 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.373846159 -515.412206163 -515.412206163 Force two-norm initial, final = 1.15337 0.533395 Force max component initial, final = 0.938679 0.394671 Final line search alpha, max atom move = 2.41638e-08 9.53674e-09 Iterations, force evaluations = 38 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042654 | 0.042654 | 0.042654 | 0.0 | 76.94 Neigh | 0.006624 | 0.006624 | 0.006624 | 0.0 | 11.95 Comm | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.10 Other | | 0.004193 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290 -515.53598 -515.53598 -542.8712 490.96556 -484.72313 -1634.856 -515.53598 0 1292 -515.53654 -515.53654 421.33493 682.31355 347.87261 233.81863 -515.53654 0 Loop time of 0.0183198 on 1 procs for 2 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 = -515.535976255 -515.536544554 -515.536544554 Force two-norm initial, final = 1.47302 0.775796 Force max component initial, final = 1.2932 0.539334 Final line search alpha, max atom move = 1.5009e-08 8.09488e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015464 | 0.015464 | 0.015464 | 0.0 | 84.41 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 4.45 Comm | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001451 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292 -515.64602 -515.64602 -82.554243 600.2238 372.92204 -1220.8086 -515.64602 0 1300 -515.67898 -515.67898 376.27878 1746.1293 -1689.0164 1071.7235 -515.67898 0 1308 -515.68516 -515.68516 157.93861 179.99657 168.31074 125.50851 -515.68516 0 Loop time of 0.0312941 on 1 procs for 16 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.646015716 -515.685156664 -515.685156664 Force two-norm initial, final = 1.3659 0.312204 Force max component initial, final = 0.965148 0.14219 Final line search alpha, max atom move = 7.21351e-08 1.02569e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025421 | 0.025421 | 0.025421 | 0.0 | 81.23 Neigh | 0.0024612 | 0.0024612 | 0.0024612 | 0.0 | 7.86 Comm | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 3.19 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.002373 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308 -515.80576 -515.80576 -361.99041 -15.321854 277.34619 -1347.9956 -515.80576 0 1315 -515.81264 -515.81264 254.45195 520.15265 194.06422 49.138988 -515.81264 0 Loop time of 0.0251892 on 1 procs for 7 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 = -515.805761499 -515.812638949 -515.812638949 Force two-norm initial, final = 1.14047 0.498112 Force max component initial, final = 1.06513 0.410865 Final line search alpha, max atom move = 4.64227e-08 1.90735e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020104 | 0.020104 | 0.020104 | 0.0 | 79.81 Neigh | 0.0023024 | 0.0023024 | 0.0023024 | 0.0 | 9.14 Comm | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.13 Other | | 0.00193 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4337 ave 4337 max 4337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315 -515.91567 -515.91567 -174.44673 243.62743 373.2941 -1140.2617 -515.91567 0 1317 -515.91598 -515.91598 208.12592 179.03019 196.57463 248.77294 -515.91598 0 Loop time of 0.0175879 on 1 procs for 2 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.915666736 -515.915983162 -515.915983162 Force two-norm initial, final = 1.02735 0.450753 Force max component initial, final = 0.900595 0.196536 Final line search alpha, max atom move = 4.59888e-08 9.03844e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014817 | 0.014817 | 0.014817 | 0.0 | 84.25 Neigh | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 4.47 Comm | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001404 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317 -515.98899 -515.98899 -91.318168 -150.04554 435.14779 -559.05676 -515.98899 0 1343 -516.0173 -516.0173 525.53177 770.04109 323.42366 483.13056 -516.0173 0 Loop time of 0.045579 on 1 procs for 26 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 = -515.988991247 -516.017297432 -516.017297432 Force two-norm initial, final = 0.766923 0.861475 Force max component initial, final = 0.441453 0.60788 Final line search alpha, max atom move = 1.23566e-08 7.51131e-09 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032613 | 0.032613 | 0.032613 | 0.0 | 71.55 Neigh | 0.0080447 | 0.0080447 | 0.0080447 | 0.0 | 17.65 Comm | 0.001651 | 0.001651 | 0.001651 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.003237 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343 -516.06798 -516.06798 398.80996 385.95055 755.64212 54.837191 -516.06798 0 1344 -516.06798 -516.06798 398.80996 385.95055 755.64212 54.837191 -516.06798 0 Loop time of 0.0164001 on 1 procs for 1 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 = -516.067980617 -516.067980617 -516.067980617 Force two-norm initial, final = 0.76697 0.76697 Force max component initial, final = 0.596384 0.596384 Final line search alpha, max atom move = 1.59909e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014529 | 0.014529 | 0.014529 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.00137 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19576 ave 19576 max 19576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19576 Ave neighs/atom = 168.759 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344 -516.07959 -516.07959 369.25645 -90.033988 1228.2785 -30.47516 -516.07959 0 1356 -516.0881 -516.0881 168.00461 203.42323 98.778079 201.81252 -516.0881 0 Loop time of 0.0262611 on 1 procs for 12 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.07959269 -516.088097205 -516.088097205 Force two-norm initial, final = 1.04011 0.295057 Force max component initial, final = 0.969409 0.160603 Final line search alpha, max atom move = 9.13369e-08 1.4669e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021699 | 0.021699 | 0.021699 | 0.0 | 82.63 Neigh | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 6.19 Comm | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.11 Other | | 0.002022 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356 -516.06027 -516.06027 237.0943 213.44759 64.78371 433.05159 -516.06027 0 1357 -516.06027 -516.06027 237.0943 213.44759 64.78371 433.05159 -516.06027 0 Loop time of 0.018044 on 1 procs for 1 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.060269979 -516.060269979 -516.060269979 Force two-norm initial, final = 0.416728 0.416728 Force max component initial, final = 0.341815 0.341815 Final line search alpha, max atom move = 5.58007e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015027 | 0.015027 | 0.015027 | 0.0 | 83.28 Neigh | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 5.14 Comm | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001518 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357 -516.03396 -516.03396 296.19632 -295.45834 514.69736 669.34993 -516.03396 0 1370 -516.0382 -516.0382 107.42552 177.4758 42.674489 102.12628 -516.0382 0 Loop time of 0.0301251 on 1 procs for 13 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 = -516.033957865 -516.038202441 -516.038202441 Force two-norm initial, final = 0.726897 0.240785 Force max component initial, final = 0.528329 0.140137 Final line search alpha, max atom move = 1.36106e-07 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025062 | 0.025062 | 0.025062 | 0.0 | 83.19 Neigh | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 5.14 Comm | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.11 Other | | 0.00251 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370 -515.98989 -515.98989 260.47726 -252.85833 489.02828 545.26182 -515.98989 0 1373 -515.99002 -515.99002 152.33061 169.02057 166.47558 121.49567 -515.99002 0 Loop time of 0.0187752 on 1 procs for 3 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 = -515.989890552 -515.990023917 -515.990023917 Force two-norm initial, final = 0.637526 0.274613 Force max component initial, final = 0.430431 0.133464 Final line search alpha, max atom move = 1.23308e-07 1.64571e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015942 | 0.015942 | 0.015942 | 0.0 | 84.91 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 4.07 Comm | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001471 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373 -515.92923 -515.92923 391.39328 -132.71255 597.43468 709.4577 -515.92923 0 1374 -515.92923 -515.92923 391.39328 -132.71255 597.43468 709.4577 -515.92923 0 Loop time of 0.0172999 on 1 procs for 1 steps with 116 atoms 115.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.929226384 -515.929226384 -515.929226384 Force two-norm initial, final = 0.788529 0.788529 Force max component initial, final = 0.560082 0.560082 Final line search alpha, max atom move = 1.70274e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014581 | 0.014581 | 0.014581 | 0.0 | 84.28 Neigh | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 4.54 Comm | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001401 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374 -515.86557 -515.86557 678.36038 -315.09186 987.23631 1362.9367 -515.86557 0 1385 -515.8722 -515.8722 219.14346 233.84102 329.83569 93.753671 -515.8722 0 Loop time of 0.0388551 on 1 procs for 11 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.865572996 -515.872197938 -515.872197938 Force two-norm initial, final = 1.41569 0.339129 Force max component initial, final = 1.07597 0.26042 Final line search alpha, max atom move = 7.84281e-08 2.04243e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028891 | 0.028891 | 0.028891 | 0.0 | 74.35 Neigh | 0.0052745 | 0.0052745 | 0.0052745 | 0.0 | 13.57 Comm | 0.001395 | 0.001395 | 0.001395 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.11 Other | | 0.003252 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385 -515.81724 -515.81724 494.91717 129.70114 634.59788 720.45247 -515.81724 0 1386 -515.81724 -515.81724 494.91717 129.70114 634.59788 720.45247 -515.81724 0 Loop time of 0.016737 on 1 procs for 1 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 = -515.817244839 -515.817244839 -515.817244839 Force two-norm initial, final = 0.790986 0.790986 Force max component initial, final = 0.568929 0.568929 Final line search alpha, max atom move = 1.67626e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014045 | 0.014045 | 0.014045 | 0.0 | 83.92 Neigh | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 4.72 Comm | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001364 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386 -515.77131 -515.77131 721.18104 29.168071 863.07335 1271.3017 -515.77131 0 1387 -515.77131 -515.77131 721.18104 29.168071 863.07335 1271.3017 -515.77131 0 Loop time of 0.0177491 on 1 procs for 1 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 = -515.771307944 -515.771307944 -515.771307944 Force two-norm initial, final = 1.25469 1.25469 Force max component initial, final = 1.00393 1.00393 Final line search alpha, max atom move = 4.74973e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014985 | 0.014985 | 0.014985 | 0.0 | 84.43 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 4.43 Comm | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001406 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387 -515.73728 -515.73728 888.52877 -55.577104 1009.0249 1712.1385 -515.73728 0 1400 -515.74481 -515.74481 73.839902 377.26032 472.49833 -628.23895 -515.74481 0 1407 -515.74608 -515.74608 350.05241 689.35786 5.2855588 355.5138 -515.74608 0 Loop time of 0.0388181 on 1 procs for 20 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.737281012 -515.746075657 -515.746075657 Force two-norm initial, final = 1.62076 0.616784 Force max component initial, final = 1.35205 0.544789 Final line search alpha, max atom move = 1.75054e-08 9.53674e-09 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027712 | 0.027712 | 0.027712 | 0.0 | 71.39 Neigh | 0.0069518 | 0.0069518 | 0.0069518 | 0.0 | 17.91 Comm | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 3.59 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002715 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407 -515.72774 -515.72774 475.96982 661.43909 67.200264 699.27012 -515.72774 0 1408 -515.72774 -515.72774 475.96982 661.43909 67.200264 699.27012 -515.72774 0 Loop time of 0.0167809 on 1 procs for 1 steps with 116 atoms 119.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.727741126 -515.727741126 -515.727741126 Force two-norm initial, final = 0.768408 0.768408 Force max component initial, final = 0.552418 0.552418 Final line search alpha, max atom move = 1.72636e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014162 | 0.014162 | 0.014162 | 0.0 | 84.39 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 4.70 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001298 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408 -515.72296 -515.72296 552.80634 691.6421 51.381963 915.39494 -515.72296 0 1409 -515.72296 -515.72296 552.80634 691.6421 51.381963 915.39494 -515.72296 0 Loop time of 0.0169961 on 1 procs for 1 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 = -515.722958678 -515.722958678 -515.722958678 Force two-norm initial, final = 0.913483 0.913483 Force max component initial, final = 0.723155 0.723155 Final line search alpha, max atom move = 1.31877e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014276 | 0.014276 | 0.014276 | 0.0 | 84.00 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 4.53 Comm | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001404 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409 -515.73183 -515.73183 573.68293 771.24208 -43.671939 993.47865 -515.73183 0 1410 -515.73183 -515.73183 573.68293 771.24208 -43.671939 993.47865 -515.73183 0 Loop time of 0.0169251 on 1 procs for 1 steps with 116 atoms 118.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.73183127 -515.73183127 -515.73183127 Force two-norm initial, final = 0.999187 0.999187 Force max component initial, final = 0.78484 0.78484 Final line search alpha, max atom move = 1.21512e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014228 | 0.014228 | 0.014228 | 0.0 | 84.06 Neigh | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 4.58 Comm | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001395 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410 -515.75365 -515.75365 528.51488 870.04014 -216.89387 932.39838 -515.75365 0 1413 -515.75377 -515.75377 115.70126 169.94653 70.976579 106.18067 -515.75377 0 Loop time of 0.0179939 on 1 procs for 3 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.753649262 -515.753774337 -515.753774337 Force two-norm initial, final = 1.02907 0.20615 Force max component initial, final = 0.736587 0.134256 Final line search alpha, max atom move = 2.51832e-07 3.38098e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015145 | 0.015145 | 0.015145 | 0.0 | 84.17 Neigh | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 4.36 Comm | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001479 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413 -515.78685 -515.78685 1.2480024 265.64659 -176.59597 -85.306618 -515.78685 0 1419 -515.78819 -515.78819 87.159256 79.992083 85.002687 96.482998 -515.78819 0 Loop time of 0.0250869 on 1 procs for 6 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 = -515.786845578 -515.788186809 -515.788186809 Force two-norm initial, final = 0.327282 0.143303 Force max component initial, final = 0.209909 0.0762382 Final line search alpha, max atom move = 3.28876e-07 2.50729e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019825 | 0.019825 | 0.019825 | 0.0 | 79.02 Neigh | 0.0023832 | 0.0023832 | 0.0023832 | 0.0 | 9.50 Comm | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002031 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419 -515.83073 -515.83073 -80.371448 197.6869 -236.13043 -202.67081 -515.83073 0 1421 -515.83088 -515.83088 110.07252 130.86091 80.233496 119.12314 -515.83088 0 Loop time of 0.0161929 on 1 procs for 2 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.830733114 -515.830878264 -515.830878264 Force two-norm initial, final = 0.315263 0.19461 Force max component initial, final = 0.186573 0.103376 Final line search alpha, max atom move = 2.42779e-07 2.50976e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013561 | 0.013561 | 0.013561 | 0.0 | 83.75 Neigh | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 5.16 Comm | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001292 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421 -515.87622 -515.87622 -59.52132 325.52912 -287.27076 -216.82232 -515.87622 0 1423 -515.87643 -515.87643 133.34387 30.976912 160.33733 208.71736 -515.87643 0 Loop time of 0.0186129 on 1 procs for 2 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.87622013 -515.876426387 -515.876426387 Force two-norm initial, final = 0.450876 0.314216 Force max component initial, final = 0.257182 0.164899 Final line search alpha, max atom move = 6.65998e-08 1.09823e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016398 | 0.016398 | 0.016398 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001662 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423 -515.91655 -515.91655 9.2597333 342.43751 -225.66694 -88.99137 -515.91655 0 1429 -515.92045 -515.92045 68.306865 106.36498 81.003222 17.552394 -515.92045 0 Loop time of 0.0219221 on 1 procs for 6 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.916546311 -515.920450308 -515.920450308 Force two-norm initial, final = 0.473052 0.154922 Force max component initial, final = 0.27051 0.0840072 Final line search alpha, max atom move = 2.58635e-07 2.17272e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017244 | 0.017244 | 0.017244 | 0.0 | 78.66 Neigh | 0.0023134 | 0.0023134 | 0.0023134 | 0.0 | 10.55 Comm | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.00164 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429 -515.94743 -515.94743 11.619614 549.04464 -326.88374 -187.30206 -515.94743 0 1433 -515.94765 -515.94765 139.60151 132.273 292.67599 -6.1444681 -515.94765 0 Loop time of 0.0193248 on 1 procs for 4 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.947426189 -515.947645946 -515.947645946 Force two-norm initial, final = 0.539385 0.279034 Force max component initial, final = 0.433684 0.231228 Final line search alpha, max atom move = 8.24878e-08 1.90735e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016454 | 0.016454 | 0.016454 | 0.0 | 85.14 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 3.98 Comm | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.00152 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433 -515.95055 -515.95055 144.00863 571.90092 -90.280451 -49.59457 -515.95055 0 1434 -515.95055 -515.95055 144.00863 571.90092 -90.280451 -49.59457 -515.95055 0 Loop time of 0.015907 on 1 procs for 1 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 = -515.950547938 -515.950547938 -515.950547938 Force two-norm initial, final = 0.474573 0.474573 Force max component initial, final = 0.451705 0.451705 Final line search alpha, max atom move = 4.22255e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01417 | 0.01417 | 0.01417 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001292 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434 -515.92355 -515.92355 219.02404 955.95504 -432.07171 133.1888 -515.92355 0 1435 -515.92355 -515.92355 219.02404 955.95504 -432.07171 133.1888 -515.92355 0 Loop time of 0.0167241 on 1 procs for 1 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 = -515.923552842 -515.923552842 -515.923552842 Force two-norm initial, final = 0.842626 0.842626 Force max component initial, final = 0.755043 0.755043 Final line search alpha, max atom move = 1.26307e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014904 | 0.014904 | 0.014904 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001351 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435 -515.86422 -515.86422 379.88801 1269.8867 -723.4745 593.25184 -515.86422 0 1436 -515.86422 -515.86422 379.88801 1269.8867 -723.4745 593.25184 -515.86422 0 Loop time of 0.0216992 on 1 procs for 1 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 = -515.86421501 -515.86421501 -515.86421501 Force two-norm initial, final = 1.26285 1.26285 Force max component initial, final = 1.003 1.003 Final line search alpha, max atom move = 4.75413e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019057 | 0.019057 | 0.019057 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.002018 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436 -515.77248 -515.77248 643.74741 1511.253 -958.41972 1378.409 -515.77248 0 1443 -515.77837 -515.77837 246.71888 540.86676 24.869586 174.42028 -515.77837 0 Loop time of 0.026655 on 1 procs for 7 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 = -515.772481516 -515.778373946 -515.778373946 Force two-norm initial, final = 1.83879 0.461171 Force max component initial, final = 1.19363 0.42715 Final line search alpha, max atom move = 3.98377e-08 1.70167e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021998 | 0.021998 | 0.021998 | 0.0 | 82.53 Neigh | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 5.96 Comm | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.12 Other | | 0.00219 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443 -515.66464 -515.66464 595.55654 695.3224 -135.85985 1227.2071 -515.66464 0 1451 -515.66954 -515.66954 84.753124 147.86325 119.28281 -12.886696 -515.66954 0 Loop time of 0.0254159 on 1 procs for 8 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 = -515.664639459 -515.669540356 -515.669540356 Force two-norm initial, final = 1.17518 0.240597 Force max component initial, final = 0.969553 0.116851 Final line search alpha, max atom move = 1.30398e-07 1.52371e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01945 | 0.01945 | 0.01945 | 0.0 | 76.53 Neigh | 0.0031848 | 0.0031848 | 0.0031848 | 0.0 | 12.53 Comm | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001886 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451 -515.54172 -515.54172 479.55075 190.85745 13.965682 1233.8291 -515.54172 0 1461 -515.55037 -515.55037 -116.33815 -112.92764 -302.3344 66.247608 -515.55037 0 Loop time of 0.027668 on 1 procs for 10 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.541723242 -515.550366302 -515.550366302 Force two-norm initial, final = 1.04631 0.29954 Force max component initial, final = 0.975174 0.239045 Final line search alpha, max atom move = 8.89964e-08 2.12742e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020173 | 0.020173 | 0.020173 | 0.0 | 72.91 Neigh | 0.0046146 | 0.0046146 | 0.0046146 | 0.0 | 16.68 Comm | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.001885 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461 -515.41221 -515.41221 294.63891 -200.59055 -374.43372 1458.941 -515.41221 0 1474 -515.42588 -515.42588 326.97102 680.90358 102.6597 197.34977 -515.42588 0 Loop time of 0.0300059 on 1 procs for 13 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.412212355 -515.425884395 -515.425884395 Force two-norm initial, final = 1.31302 0.612104 Force max component initial, final = 1.15363 0.53872 Final line search alpha, max atom move = 1.80018e-08 9.69792e-09 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023639 | 0.023639 | 0.023639 | 0.0 | 78.78 Neigh | 0.0031252 | 0.0031252 | 0.0031252 | 0.0 | 10.42 Comm | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002237 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474 -515.29066 -515.29066 709.57804 477.77671 66.923717 1584.0337 -515.29066 0 1495 -515.30393 -515.30393 70.135141 87.063111 80.126595 43.215717 -515.30393 0 Loop time of 0.0375912 on 1 procs for 21 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.290660145 -515.303932324 -515.303932324 Force two-norm initial, final = 1.40966 0.209974 Force max component initial, final = 1.2528 0.0688897 Final line search alpha, max atom move = 2.7687e-07 1.90735e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028141 | 0.028141 | 0.028141 | 0.0 | 74.86 Neigh | 0.0054052 | 0.0054052 | 0.0054052 | 0.0 | 14.38 Comm | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.08 Other | | 0.002715 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495 -515.1717 -515.1717 423.69472 -200.83333 71.949969 1399.9675 -515.1717 0 1500 -515.17957 -515.17957 -359.11977 -282.91278 -248.5603 -545.88622 -515.17957 0 1502 -515.17973 -515.17973 60.776701 96.831041 113.22614 -27.727078 -515.17973 0 Loop time of 0.0242908 on 1 procs for 7 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.171701818 -515.179729932 -515.179729932 Force two-norm initial, final = 1.24114 0.221126 Force max component initial, final = 1.1078 0.0896206 Final line search alpha, max atom move = 2.4758e-07 2.21883e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01784 | 0.01784 | 0.01784 | 0.0 | 73.44 Neigh | 0.003901 | 0.003901 | 0.003901 | 0.0 | 16.06 Comm | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 3.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001659 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502 -515.05394 -515.05394 396.14156 -215.55391 133.33486 1270.6437 -515.05394 0 1512 -515.0647 -515.0647 -124.28 165.86482 -366.86756 -171.83726 -515.0647 0 Loop time of 0.0323632 on 1 procs for 10 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 = -515.053935691 -515.064703836 -515.064703836 Force two-norm initial, final = 1.1061 0.394018 Force max component initial, final = 1.00578 0.290451 Final line search alpha, max atom move = 6.92263e-08 2.01068e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02327 | 0.02327 | 0.02327 | 0.0 | 71.90 Neigh | 0.0055134 | 0.0055134 | 0.0055134 | 0.0 | 17.04 Comm | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.002402 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512 -514.94777 -514.94777 213.33554 -89.022511 -321.28318 1050.3123 -514.94777 0 1525 -514.96147 -514.96147 190.24004 185.83105 205.39582 179.49323 -514.96147 0 Loop time of 0.033335 on 1 procs for 13 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.947766713 -514.961472379 -514.961472379 Force two-norm initial, final = 1.00795 0.378637 Force max component initial, final = 0.831737 0.162704 Final line search alpha, max atom move = 5.8614e-08 9.53674e-09 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025742 | 0.025742 | 0.025742 | 0.0 | 77.22 Neigh | 0.0038922 | 0.0038922 | 0.0038922 | 0.0 | 11.68 Comm | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002535 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525 -514.86309 -514.86309 543.29426 90.608752 272.83671 1266.4373 -514.86309 0 1559 -514.87847 -514.87847 64.522013 85.97443 30.247943 77.343666 -514.87847 0 Loop time of 0.0615211 on 1 procs for 34 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 = -514.863088249 -514.878473356 -514.878473356 Force two-norm initial, final = 1.1259 0.218917 Force max component initial, final = 1.00314 0.0681335 Final line search alpha, max atom move = 1.78516e-07 1.21629e-08 Iterations, force evaluations = 34 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040195 | 0.040195 | 0.040195 | 0.0 | 65.33 Neigh | 0.014983 | 0.014983 | 0.014983 | 0.0 | 24.35 Comm | 0.0023696 | 0.0023696 | 0.0023696 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.07 Other | | 0.003928 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559 -514.79902 -514.79902 424.37542 134.03448 106.02482 1033.0669 -514.79902 0 1566 -514.80357 -514.80357 11.407544 46.510075 37.893414 -50.180857 -514.80357 0 Loop time of 0.0312068 on 1 procs for 7 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.799016414 -514.803566128 -514.803566128 Force two-norm initial, final = 0.922642 0.166965 Force max component initial, final = 0.818651 0.0469673 Final line search alpha, max atom move = 4.01894e-07 1.88759e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023158 | 0.023158 | 0.023158 | 0.0 | 74.21 Neigh | 0.0045342 | 0.0045342 | 0.0045342 | 0.0 | 14.53 Comm | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002417 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566 -514.74403 -514.74403 326.00399 148.16299 108.36903 721.47994 -514.74403 0 1568 -514.74403 -514.74403 270.69392 107.4675 69.910375 634.70389 -514.74403 0 Loop time of 0.026953 on 1 procs for 2 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.744025832 -514.744032185 -514.744032185 Force two-norm initial, final = 0.644123 0.574563 Force max component initial, final = 0.571929 0.503144 Final line search alpha, max atom move = 1.89543e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021375 | 0.021375 | 0.021375 | 0.0 | 79.31 Neigh | 0.0022533 | 0.0022533 | 0.0022533 | 0.0 | 8.36 Comm | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.002417 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568 -514.70181 -514.70181 502.08135 187.21268 121.35697 1197.6744 -514.70181 0 1575 -514.70838 -514.70838 62.888037 145.52301 113.2601 -70.119002 -514.70838 0 Loop time of 0.034416 on 1 procs for 7 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.701810284 -514.708378025 -514.708378025 Force two-norm initial, final = 1.0422 0.317523 Force max component initial, final = 0.949446 0.115414 Final line search alpha, max atom move = 8.84983e-08 1.02139e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025206 | 0.025206 | 0.025206 | 0.0 | 73.24 Neigh | 0.0050495 | 0.0050495 | 0.0050495 | 0.0 | 14.67 Comm | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.10 Other | | 0.002857 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575 -514.68851 -514.68851 186.28618 199.20559 135.80447 223.84848 -514.68851 0 1576 -514.68851 -514.68851 186.28618 199.20559 135.80447 223.84848 -514.68851 0 Loop time of 0.0257671 on 1 procs for 1 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.688507729 -514.688507729 -514.688507729 Force two-norm initial, final = 0.358478 0.358478 Force max component initial, final = 0.177541 0.177541 Final line search alpha, max atom move = 5.37158e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021432 | 0.021432 | 0.021432 | 0.0 | 83.18 Neigh | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 4.49 Comm | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002374 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576 -514.68662 -514.68662 201.14674 218.17592 124.58737 260.67692 -514.68662 0 1577 -514.68662 -514.68662 201.14674 218.17592 124.58737 260.67692 -514.68662 0 Loop time of 0.020261 on 1 procs for 1 steps with 116 atoms 118.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.686623236 -514.686623236 -514.686623236 Force two-norm initial, final = 0.377066 0.377066 Force max component initial, final = 0.20675 0.20675 Final line search alpha, max atom move = 4.61268e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017129 | 0.017129 | 0.017129 | 0.0 | 84.54 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 3.89 Comm | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.14 Other | | 0.001714 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577 -514.70285 -514.70285 105.10266 203.03241 79.566389 32.709191 -514.70285 0 1578 -514.70285 -514.70285 105.10266 203.03241 79.566389 32.709191 -514.70285 0 Loop time of 0.0167382 on 1 procs for 1 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 = -514.702852777 -514.702852777 -514.702852777 Force two-norm initial, final = 0.318812 0.318812 Force max component initial, final = 0.161031 0.161031 Final line search alpha, max atom move = 1.18446e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014721 | 0.014721 | 0.014721 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001535 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578 -514.73637 -514.73637 -102.40581 146.84177 5.0878677 -459.14706 -514.73637 0 1580 -514.73648 -514.73648 226.26132 113.34245 144.57074 420.87079 -514.73648 0 Loop time of 0.0191832 on 1 procs for 2 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.736373091 -514.736480647 -514.736480647 Force two-norm initial, final = 0.514839 0.498252 Force max component initial, final = 0.364163 0.333837 Final line search alpha, max atom move = 4.86411e-08 1.62382e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016193 | 0.016193 | 0.016193 | 0.0 | 84.41 Neigh | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 3.91 Comm | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001613 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580 -514.78593 -514.78593 -76.678951 21.152071 50.835956 -302.02488 -514.78593 0 1598 -514.79634 -514.79634 -140.54669 31.876393 -325.59696 -127.9195 -514.79634 0 Loop time of 0.0368638 on 1 procs for 18 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.785927345 -514.796339379 -514.796339379 Force two-norm initial, final = 0.548947 0.296336 Force max component initial, final = 0.239498 0.258147 Final line search alpha, max atom move = 1.44872e-07 3.73982e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027616 | 0.027616 | 0.027616 | 0.0 | 74.91 Neigh | 0.0051241 | 0.0051241 | 0.0051241 | 0.0 | 13.90 Comm | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.002747 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598 -514.86419 -514.86419 -514.73874 -42.639973 -427.7805 -1073.7957 -514.86419 0 1600 -514.86443 -514.86443 163.32833 327.24624 165.79045 -3.0517014 -514.86443 0 1601 -514.86443 -514.86443 163.32833 327.24624 165.79045 -3.0517014 -514.86443 0 Loop time of 0.018697 on 1 procs for 3 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 = -514.864185413 -514.864431591 -514.864431591 Force two-norm initial, final = 0.959225 0.404657 Force max component initial, final = 0.851422 0.259373 Final line search alpha, max atom move = 7.35368e-08 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015849 | 0.015849 | 0.015849 | 0.0 | 84.77 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 4.20 Comm | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 2.93 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001479 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601 -514.94312 -514.94312 -218.84011 334.5808 68.144673 -1059.2458 -514.94312 0 1609 -514.95271 -514.95271 153.57999 88.957492 80.401092 291.3814 -514.95271 0 Loop time of 0.0278292 on 1 procs for 8 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 = -514.943115659 -514.952713839 -514.952713839 Force two-norm initial, final = 1.03452 0.309049 Force max component initial, final = 0.839559 0.230969 Final line search alpha, max atom move = 7.33098e-08 1.69323e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021628 | 0.021628 | 0.021628 | 0.0 | 77.72 Neigh | 0.0030849 | 0.0030849 | 0.0030849 | 0.0 | 11.09 Comm | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002157 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609 -515.04645 -515.04645 -215.76147 244.9898 -2.7841213 -889.49008 -515.04645 0 1612 -515.04672 -515.04672 214.59438 179.26631 158.63893 305.87789 -515.04672 0 Loop time of 0.0249209 on 1 procs for 3 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 = -515.046446294 -515.046717658 -515.046717658 Force two-norm initial, final = 0.834727 0.506581 Force max component initial, final = 0.704732 0.242378 Final line search alpha, max atom move = 3.93466e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020189 | 0.020189 | 0.020189 | 0.0 | 81.01 Neigh | 0.0018752 | 0.0018752 | 0.0018752 | 0.0 | 7.52 Comm | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.002013 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19492 ave 19492 max 19492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19492 Ave neighs/atom = 168.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612 -515.1417 -515.1417 -127.4916 407.21557 93.849373 -883.53973 -515.1417 0 1620 -515.16195 -515.16195 279.94612 131.4192 381.3061 327.11304 -515.16195 0 Loop time of 0.023649 on 1 procs for 8 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 = -515.141697532 -515.161947627 -515.161947627 Force two-norm initial, final = 1.03234 0.509504 Force max component initial, final = 0.699841 0.301939 Final line search alpha, max atom move = 3.20244e-08 9.66942e-09 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020224 | 0.020224 | 0.020224 | 0.0 | 85.52 Neigh | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 3.28 Comm | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.001923 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620 -515.26788 -515.26788 -96.331891 370.66241 342.6399 -1002.298 -515.26788 0 1633 -515.29312 -515.29312 139.95642 235.26235 247.4034 -62.796501 -515.29312 0 Loop time of 0.0382249 on 1 procs for 13 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 = -515.267884554 -515.293116331 -515.293116331 Force two-norm initial, final = 1.02773 0.334703 Force max component initial, final = 0.793512 0.195785 Final line search alpha, max atom move = 6.80957e-08 1.33321e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027876 | 0.027876 | 0.027876 | 0.0 | 72.93 Neigh | 0.0059032 | 0.0059032 | 0.0059032 | 0.0 | 15.44 Comm | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.003054 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633 -515.41282 -515.41282 -306.94038 411.9721 244.31221 -1577.1055 -515.41282 0 1643 -515.42261 -515.42261 411.88142 289.23472 469.81944 476.5901 -515.42261 0 Loop time of 0.0306549 on 1 procs for 10 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 = -515.412818492 -515.422610391 -515.422610391 Force two-norm initial, final = 1.36882 0.611909 Force max component initial, final = 1.24793 0.377184 Final line search alpha, max atom move = 2.49104e-08 9.3958e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024108 | 0.024108 | 0.024108 | 0.0 | 78.64 Neigh | 0.0031266 | 0.0031266 | 0.0031266 | 0.0 | 10.20 Comm | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.002397 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643 -515.54018 -515.54018 -75.044177 341.16379 483.37034 -1049.6667 -515.54018 0 1648 -515.55048 -515.55048 280.11885 776.50366 -259.68472 323.53761 -515.55048 0 Loop time of 0.0309741 on 1 procs for 5 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.540182164 -515.550481364 -515.550481364 Force two-norm initial, final = 1.08664 0.739632 Force max component initial, final = 0.830127 0.613991 Final line search alpha, max atom move = 1.60445e-08 9.85116e-09 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026285 | 0.026285 | 0.026285 | 0.0 | 84.86 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 2.45 Comm | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.00298 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648 -515.66403 -515.66403 -228.3243 696.84926 -221.11443 -1160.7077 -515.66403 0 1650 -515.66432 -515.66432 314.90223 291.70491 209.56575 443.43602 -515.66432 0 Loop time of 0.027565 on 1 procs for 2 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 = -515.664028555 -515.664319801 -515.664319801 Force two-norm initial, final = 1.19286 0.672244 Force max component initial, final = 0.917636 0.350651 Final line search alpha, max atom move = 2.40701e-08 8.44021e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022861 | 0.022861 | 0.022861 | 0.0 | 82.94 Neigh | 0.001267 | 0.001267 | 0.001267 | 0.0 | 4.60 Comm | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002559 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650 -515.75951 -515.75951 -155.92505 91.49435 266.171 -825.44049 -515.75951 0 1666 -515.81501 -515.81501 51.283027 212.82291 -342.66932 283.6955 -515.81501 0 Loop time of 0.0545809 on 1 procs for 16 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 = -515.759506341 -515.815008701 -515.815008701 Force two-norm initial, final = 1.0357 0.472008 Force max component initial, final = 0.652371 0.270646 Final line search alpha, max atom move = 3.52369e-08 9.53674e-09 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038829 | 0.038829 | 0.038829 | 0.0 | 71.14 Neigh | 0.0071483 | 0.0071483 | 0.0071483 | 0.0 | 13.10 Comm | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.08 Other | | 0.006782 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4186 ave 4186 max 4186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666 -515.91363 -515.91363 -355.85336 -46.130158 -169.66535 -851.76457 -515.91363 0 1668 -515.91383 -515.91383 211.94932 304.1205 251.18429 80.543187 -515.91383 0 Loop time of 0.022114 on 1 procs for 2 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.91363133 -515.913832072 -515.913832072 Force two-norm initial, final = 0.755901 0.448041 Force max component initial, final = 0.672814 0.240152 Final line search alpha, max atom move = 4.16969e-08 1.00136e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018658 | 0.018658 | 0.018658 | 0.0 | 84.37 Neigh | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 3.76 Comm | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.001934 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668 -515.9814 -515.9814 -70.36055 -17.36569 477.91356 -671.62952 -515.9814 0 1691 -516.0049 -516.0049 719.24725 386.63785 927.39829 843.7056 -516.0049 0 Loop time of 0.0554681 on 1 procs for 23 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.981403775 -516.004903632 -516.004903632 Force two-norm initial, final = 0.792003 1.11777 Force max component initial, final = 0.530353 0.731991 Final line search alpha, max atom move = 6.95287e-09 5.08944e-09 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039391 | 0.039391 | 0.039391 | 0.0 | 71.01 Neigh | 0.0094264 | 0.0094264 | 0.0094264 | 0.0 | 16.99 Comm | 0.0020432 | 0.0020432 | 0.0020432 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.004566 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691 -516.04797 -516.04797 595.35864 -13.090147 1324.8147 474.35141 -516.04797 0 1700 -516.05468 -516.05468 49.275955 116.06769 192.72344 -160.96327 -516.05468 0 1701 -516.05468 -516.05468 49.275955 116.06769 192.72344 -160.96327 -516.05468 0 Loop time of 0.0359819 on 1 procs for 10 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 = -516.047972545 -516.054675329 -516.054675329 Force two-norm initial, final = 1.16725 0.269627 Force max component initial, final = 1.04552 0.152076 Final line search alpha, max atom move = 1.25421e-07 1.90735e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030351 | 0.030351 | 0.030351 | 0.0 | 84.35 Neigh | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 3.18 Comm | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 3.14 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.11 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.14 Other | | 0.003268 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19552 ave 19552 max 19552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19552 Ave neighs/atom = 168.552 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701 -516.05942 -516.05942 21.643636 -349.79338 606.63373 -191.90944 -516.05942 0 1724 -516.07154 -516.07154 49.102746 44.184561 5.204095 97.919582 -516.07154 0 Loop time of 0.0594139 on 1 procs for 23 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.05942389 -516.071538818 -516.071538818 Force two-norm initial, final = 0.594949 0.126604 Force max component initial, final = 0.478889 0.0773065 Final line search alpha, max atom move = 4.93451e-07 3.8147e-08 Iterations, force evaluations = 23 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040453 | 0.040453 | 0.040453 | 0.0 | 68.09 Neigh | 0.012091 | 0.012091 | 0.012091 | 0.0 | 20.35 Comm | 0.0021942 | 0.0021942 | 0.0021942 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.07 Other | | 0.004633 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724 -516.03304 -516.03304 153.41806 61.566333 -28.611936 427.29977 -516.03304 0 1725 -516.03304 -516.03304 153.41806 61.566333 -28.611936 427.29977 -516.03304 0 Loop time of 0.019876 on 1 procs for 1 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 = -516.03304241 -516.03304241 -516.03304241 Force two-norm initial, final = 0.375262 0.375262 Force max component initial, final = 0.337303 0.337303 Final line search alpha, max atom move = 5.6547e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016674 | 0.016674 | 0.016674 | 0.0 | 83.89 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 3.77 Comm | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001802 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725 -515.99866 -515.99866 229.12859 -462.58924 403.1175 746.8575 -515.99866 0 1731 -516.00009 -516.00009 969.86272 408.12648 1502.7321 998.72955 -516.00009 0 Loop time of 0.0375152 on 1 procs for 6 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 = -515.998655718 -516.00008952 -516.00008952 Force two-norm initial, final = 0.797787 1.46674 Force max component initial, final = 0.589556 1.18609 Final line search alpha, max atom move = 3.12677e-09 3.70864e-09 Iterations, force evaluations = 6 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030289 | 0.030289 | 0.030289 | 0.0 | 80.74 Neigh | 0.0023959 | 0.0023959 | 0.0023959 | 0.0 | 6.39 Comm | 0.00123 | 0.00123 | 0.00123 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.003567 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731 -515.94396 -515.94396 1138.9428 -51.784015 1946.8412 1521.7714 -515.94396 0 1732 -515.94396 -515.94396 1138.9428 -51.784015 1946.8412 1521.7714 -515.94396 0 Loop time of 0.0206251 on 1 procs for 1 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 = -515.943956491 -515.943956491 -515.943956491 Force two-norm initial, final = 1.96952 1.96952 Force max component initial, final = 1.53617 1.53617 Final line search alpha, max atom move = 3.10406e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018071 | 0.018071 | 0.018071 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001927 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732 -515.87593 -515.87593 1391.306 -388.09237 2381.9238 2180.0865 -515.87593 0 1739 -515.88286 -515.88286 443.68806 136.39001 901.72741 292.94677 -515.88286 0 Loop time of 0.0276048 on 1 procs for 7 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.875931463 -515.882856828 -515.882856828 Force two-norm initial, final = 2.60536 0.777684 Force max component initial, final = 1.87948 0.7116 Final line search alpha, max atom move = 1.19143e-08 8.47819e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022345 | 0.022345 | 0.022345 | 0.0 | 80.95 Neigh | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 7.60 Comm | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.00226 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739 -515.81876 -515.81876 733.52379 -32.617437 1261.5816 971.60723 -515.81876 0 1740 -515.81876 -515.81876 733.52379 -32.617437 1261.5816 971.60723 -515.81876 0 Loop time of 0.0225201 on 1 procs for 1 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.818759247 -515.818759247 -515.818759247 Force two-norm initial, final = 1.27434 1.27434 Force max component initial, final = 0.996029 0.996029 Final line search alpha, max atom move = 4.78738e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019642 | 0.019642 | 0.019642 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.13 Other | | 0.002167 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740 -515.76 -515.76 1008.3409 -152.81468 1559.4399 1618.3974 -515.76 0 1750 -515.76557 -515.76557 137.59655 132.79609 192.17312 87.820444 -515.76557 0 Loop time of 0.0413191 on 1 procs for 10 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.759999764 -515.765568117 -515.765568117 Force two-norm initial, final = 1.8083 0.294431 Force max component initial, final = 1.27774 0.15175 Final line search alpha, max atom move = 1.32865e-07 2.01622e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030171 | 0.030171 | 0.030171 | 0.0 | 73.02 Neigh | 0.006238 | 0.006238 | 0.006238 | 0.0 | 15.10 Comm | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.11 Other | | 0.003397 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750 -515.72117 -515.72117 361.48405 43.445643 398.06243 642.94409 -515.72117 0 1751 -515.72117 -515.72117 361.48405 43.445643 398.06243 642.94409 -515.72117 0 Loop time of 0.0226541 on 1 procs for 1 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.721170575 -515.721170575 -515.721170575 Force two-norm initial, final = 0.624707 0.624707 Force max component initial, final = 0.507897 0.507897 Final line search alpha, max atom move = 1.87769e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018761 | 0.018761 | 0.018761 | 0.0 | 82.81 Neigh | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 4.30 Comm | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.00215 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751 -515.68859 -515.68859 526.35839 -31.689917 528.72072 1082.0444 -515.68859 0 1753 -515.68862 -515.68862 299.07246 -157.41163 309.51812 745.11088 -515.68862 0 Loop time of 0.021852 on 1 procs for 2 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 = -515.688585643 -515.68861944 -515.68861944 Force two-norm initial, final = 0.972771 0.679968 Force max component initial, final = 0.854767 0.588628 Final line search alpha, max atom move = 1.62016e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017339 | 0.017339 | 0.017339 | 0.0 | 79.35 Neigh | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 8.91 Comm | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.06 Other | | 0.001821 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753 -515.66959 -515.66959 409.30556 -190.05651 364.57446 1053.3987 -515.66959 0 1761 -515.67604 -515.67604 222.80691 232.88462 168.4713 267.06481 -515.67604 0 Loop time of 0.0333099 on 1 procs for 8 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 = -515.669593494 -515.676036917 -515.676036917 Force two-norm initial, final = 0.922419 0.375499 Force max component initial, final = 0.832245 0.210971 Final line search alpha, max atom move = 4.78045e-08 1.00854e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026468 | 0.026468 | 0.026468 | 0.0 | 79.46 Neigh | 0.0026989 | 0.0026989 | 0.0026989 | 0.0 | 8.10 Comm | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.003024 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761 -515.67226 -515.67226 297.40496 263.85779 154.33804 474.01906 -515.67226 0 1762 -515.67226 -515.67226 297.40496 263.85779 154.33804 474.01906 -515.67226 0 Loop time of 0.024241 on 1 procs for 1 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 = -515.672264268 -515.672264268 -515.672264268 Force two-norm initial, final = 0.494588 0.494588 Force max component initial, final = 0.374591 0.374591 Final line search alpha, max atom move = 5.09182e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019878 | 0.019878 | 0.019878 | 0.0 | 82.00 Neigh | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 5.05 Comm | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.12 Other | | 0.00235 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762 -515.68182 -515.68182 315.6487 340.14642 69.524829 537.27484 -515.68182 0 1763 -515.68182 -515.68182 315.6487 340.14642 69.524829 537.27484 -515.68182 0 Loop time of 0.0213721 on 1 procs for 1 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 = -515.681817166 -515.681817166 -515.681817166 Force two-norm initial, final = 0.561084 0.561084 Force max component initial, final = 0.424578 0.424578 Final line search alpha, max atom move = 2.24617e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017556 | 0.017556 | 0.017556 | 0.0 | 82.14 Neigh | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 5.46 Comm | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001953 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763 -515.70403 -515.70403 268.10506 433.37008 -85.883218 456.82833 -515.70403 0 1764 -515.70403 -515.70403 268.10506 433.37008 -85.883218 456.82833 -515.70403 0 Loop time of 0.0218859 on 1 procs for 1 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.704025513 -515.704025513 -515.704025513 Force two-norm initial, final = 0.58777 0.58777 Force max component initial, final = 0.361006 0.361006 Final line search alpha, max atom move = 2.64171e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017991 | 0.017991 | 0.017991 | 0.0 | 82.20 Neigh | 0.001173 | 0.001173 | 0.001173 | 0.0 | 5.36 Comm | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.15 Other | | 0.002002 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764 -515.73725 -515.73725 151.8952 521.70953 -309.02534 243.0014 -515.73725 0 1769 -515.74228 -515.74228 363.51914 577.4045 171.15636 341.99655 -515.74228 0 Loop time of 0.0259662 on 1 procs for 5 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.737249419 -515.742280275 -515.742280275 Force two-norm initial, final = 0.654118 0.565832 Force max component initial, final = 0.412278 0.456219 Final line search alpha, max atom move = 2.44028e-08 1.1133e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021918 | 0.021918 | 0.021918 | 0.0 | 84.41 Neigh | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 3.11 Comm | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.00242 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769 -515.78642 -515.78642 188.07479 693.11069 -130.87564 1.9893262 -515.78642 0 1776 -515.78861 -515.78861 94.548942 112.90643 135.96233 34.778066 -515.78861 0 Loop time of 0.0311849 on 1 procs for 7 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.78642119 -515.788608165 -515.788608165 Force two-norm initial, final = 0.592796 0.175565 Force max component initial, final = 0.547626 0.107439 Final line search alpha, max atom move = 3.3282e-07 3.5758e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024198 | 0.024198 | 0.024198 | 0.0 | 77.60 Neigh | 0.0032001 | 0.0032001 | 0.0032001 | 0.0 | 10.26 Comm | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002721 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776 -515.83807 -515.83807 -84.504237 327.12392 -223.09099 -357.54564 -515.83807 0 1778 -515.83822 -515.83822 111.82961 134.14203 68.420555 132.92625 -515.83822 0 Loop time of 0.0244901 on 1 procs for 2 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 = -515.838074809 -515.838217253 -515.838217253 Force two-norm initial, final = 0.439652 0.201587 Force max component initial, final = 0.282495 0.105958 Final line search alpha, max atom move = 2.45611e-07 2.60244e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020154 | 0.020154 | 0.020154 | 0.0 | 82.29 Neigh | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 5.07 Comm | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.002301 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778 -515.88301 -515.88301 -23.019135 459.98347 -303.97915 -225.06172 -515.88301 0 1785 -515.88368 -515.88368 173.41589 188.21657 152.7617 179.26939 -515.88368 0 Loop time of 0.0266259 on 1 procs for 7 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 = -515.883009043 -515.883676896 -515.883676896 Force two-norm initial, final = 0.523001 0.311701 Force max component initial, final = 0.36339 0.148647 Final line search alpha, max atom move = 8.7579e-08 1.30183e-08 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022471 | 0.022471 | 0.022471 | 0.0 | 84.39 Neigh | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 4.30 Comm | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002194 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785 -515.91488 -515.91488 103.51655 598.33383 -207.21817 -80.566021 -515.91488 0 1788 -515.91511 -515.91511 321.47814 266.57681 374.00856 323.84905 -515.91511 0 Loop time of 0.0230799 on 1 procs for 3 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.914884397 -515.915111869 -515.915111869 Force two-norm initial, final = 0.575371 0.520997 Force max component initial, final = 0.472631 0.295466 Final line search alpha, max atom move = 4.33663e-08 1.28132e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02027 | 0.02027 | 0.02027 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.002125 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788 -515.92441 -515.92441 319.44169 689.00977 48.142347 221.17296 -515.92441 0 1789 -515.92441 -515.92441 319.44169 689.00977 48.142347 221.17296 -515.92441 0 Loop time of 0.0241601 on 1 procs for 1 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 = -515.924411884 -515.924411884 -515.924411884 Force two-norm initial, final = 0.644529 0.644529 Force max component initial, final = 0.544189 0.544189 Final line search alpha, max atom move = 1.75247e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021128 | 0.021128 | 0.021128 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.002317 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789 -515.90605 -515.90605 389.20568 1066.9512 -234.97239 335.63827 -515.90605 0 1790 -515.90605 -515.90605 389.20568 1066.9512 -234.97239 335.63827 -515.90605 0 Loop time of 0.0225079 on 1 procs for 1 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.906053694 -515.906053694 -515.906053694 Force two-norm initial, final = 0.936261 0.936261 Force max component initial, final = 0.842692 0.842692 Final line search alpha, max atom move = 1.1317e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019717 | 0.019717 | 0.019717 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.00212 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790 -515.85731 -515.85731 538.43214 1372.308 -474.40282 717.39125 -515.85731 0 1793 -515.85736 -515.85736 167.06443 240.12492 107.38873 153.67963 -515.85736 0 Loop time of 0.021512 on 1 procs for 3 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 = -515.857314758 -515.857356953 -515.857356953 Force two-norm initial, final = 1.28585 0.273925 Force max component initial, final = 1.08387 0.189606 Final line search alpha, max atom move = 8.27404e-08 1.5688e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018849 | 0.018849 | 0.018849 | 0.0 | 87.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.002021 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793 -515.77802 -515.77802 402.9081 461.25879 -88.803455 836.26897 -515.77802 0 1795 -515.77804 -515.77804 306.34572 362.13149 -136.54771 693.45337 -515.77804 0 Loop time of 0.0216968 on 1 procs for 2 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 = -515.778023095 -515.778044742 -515.778044742 Force two-norm initial, final = 0.77355 0.64638 Force max component initial, final = 0.660634 0.547822 Final line search alpha, max atom move = 1.74085e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017656 | 0.017656 | 0.017656 | 0.0 | 81.38 Neigh | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 7.17 Comm | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.11 Other | | 0.001784 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795 -515.66901 -515.66901 636.4106 492.64258 -287.91422 1704.5034 -515.66901 0 1800 -515.67514 -515.67514 -581.00255 -508.9046 -624.18349 -609.91957 -515.67514 0 1817 -515.67764 -515.67764 101.74721 44.178484 -31.300996 292.36413 -515.67764 0 Loop time of 0.054836 on 1 procs for 22 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.669014003 -515.677637589 -515.677637589 Force two-norm initial, final = 1.49246 0.243121 Force max component initial, final = 1.34659 0.230955 Final line search alpha, max atom move = 1.32543e-07 3.06114e-08 Iterations, force evaluations = 22 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037505 | 0.037505 | 0.037505 | 0.0 | 68.40 Neigh | 0.010985 | 0.010985 | 0.010985 | 0.0 | 20.03 Comm | 0.0020919 | 0.0020919 | 0.0020919 | 0.0 | 3.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.11 Other | | 0.004172 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817 -515.55443 -515.55443 482.92317 73.934776 -125.09728 1499.932 -515.55443 0 1826 -515.56071 -515.56071 386.86034 854.39015 132.4009 173.78995 -515.56071 0 Loop time of 0.034493 on 1 procs for 9 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.554432994 -515.560706962 -515.560706962 Force two-norm initial, final = 1.25046 0.710925 Force max component initial, final = 1.18549 0.675638 Final line search alpha, max atom move = 1.50691e-08 1.01812e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026983 | 0.026983 | 0.026983 | 0.0 | 78.23 Neigh | 0.0033333 | 0.0033333 | 0.0033333 | 0.0 | 9.66 Comm | 0.001148 | 0.001148 | 0.001148 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002998 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826 -515.42594 -515.42594 797.75317 771.94476 73.228065 1548.0867 -515.42594 0 1843 -515.43846 -515.43846 62.725017 -22.021313 78.941807 131.25456 -515.43846 0 Loop time of 0.0507519 on 1 procs for 17 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.425940389 -515.438461053 -515.438461053 Force two-norm initial, final = 1.46494 0.191683 Force max component initial, final = 1.22375 0.103771 Final line search alpha, max atom move = 2.46525e-07 2.55821e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035061 | 0.035061 | 0.035061 | 0.0 | 69.08 Neigh | 0.0095437 | 0.0095437 | 0.0095437 | 0.0 | 18.80 Comm | 0.0018313 | 0.0018313 | 0.0018313 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.09 Other | | 0.00427 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843 -515.30489 -515.30489 442.24138 -222.45178 39.658849 1509.5171 -515.30489 0 1864 -515.31885 -515.31885 67.347302 81.829913 70.762428 49.449566 -515.31885 0 Loop time of 0.047025 on 1 procs for 21 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.304890977 -515.318851783 -515.318851783 Force two-norm initial, final = 1.27092 0.131776 Force max component initial, final = 1.19395 0.0647627 Final line search alpha, max atom move = 5.77807e-07 3.74203e-08 Iterations, force evaluations = 21 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029793 | 0.029793 | 0.029793 | 0.0 | 63.36 Neigh | 0.012257 | 0.012257 | 0.012257 | 0.0 | 26.07 Comm | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 4.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.07 Other | | 0.003045 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19476 ave 19476 max 19476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19476 Ave neighs/atom = 167.897 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864 -515.18957 -515.18957 407.60946 -204.89981 49.826297 1377.9019 -515.18957 0 1885 -515.20279 -515.20279 387.31886 632.82765 -257.62067 786.74961 -515.20279 0 Loop time of 0.0489399 on 1 procs for 21 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.189565261 -515.20278523 -515.20278523 Force two-norm initial, final = 1.18334 0.830637 Force max component initial, final = 1.09029 0.622511 Final line search alpha, max atom move = 1.61642e-08 1.00624e-08 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033833 | 0.033833 | 0.033833 | 0.0 | 69.13 Neigh | 0.0098212 | 0.0098212 | 0.0098212 | 0.0 | 20.07 Comm | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.09 Other | | 0.003486 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885 -515.08292 -515.08292 696.76871 326.86048 -252.62019 2016.0658 -515.08292 0 1897 -515.08819 -515.08819 114.94641 108.41614 104.35343 132.06966 -515.08819 0 Loop time of 0.0421638 on 1 procs for 12 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 = -515.082918276 -515.08819094 -515.08819094 Force two-norm initial, final = 1.67233 0.206925 Force max component initial, final = 1.59561 0.104505 Final line search alpha, max atom move = 1.47077e-07 1.53703e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030466 | 0.030466 | 0.030466 | 0.0 | 72.26 Neigh | 0.0067508 | 0.0067508 | 0.0067508 | 0.0 | 16.01 Comm | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.09 Other | | 0.003394 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897 -514.97474 -514.97474 434.71564 -143.09251 134.37536 1312.8641 -514.97474 0 1900 -514.97721 -514.97721 927.07549 427.66436 -298.91732 2652.4794 -514.97721 0 1909 -514.9823 -514.9823 265.47774 105.23922 188.12265 503.07136 -514.9823 0 Loop time of 0.0393739 on 1 procs for 12 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 = -514.974742214 -514.982300326 -514.982300326 Force two-norm initial, final = 1.13904 0.467971 Force max component initial, final = 1.0395 0.398298 Final line search alpha, max atom move = 3.22008e-08 1.28255e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028794 | 0.028794 | 0.028794 | 0.0 | 73.13 Neigh | 0.0061531 | 0.0061531 | 0.0061531 | 0.0 | 15.63 Comm | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 3.48 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.003009 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909 -514.88159 -514.88159 610.71132 -9.6532532 241.5889 1600.1983 -514.88159 0 1921 -514.89004 -514.89004 215.78319 156.0964 194.49674 296.75641 -514.89004 0 Loop time of 0.0329871 on 1 procs for 12 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 = -514.881588903 -514.890042089 -514.890042089 Force two-norm initial, final = 1.35877 0.370372 Force max component initial, final = 1.26727 0.234999 Final line search alpha, max atom move = 5.82663e-08 1.36925e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023958 | 0.023958 | 0.023958 | 0.0 | 72.63 Neigh | 0.0054977 | 0.0054977 | 0.0054977 | 0.0 | 16.67 Comm | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002341 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921 -514.80717 -514.80717 568.81919 178.50575 262.3952 1265.5566 -514.80717 0 1938 -514.82245 -514.82245 73.757213 47.831091 31.993885 141.44666 -514.82245 0 Loop time of 0.047338 on 1 procs for 17 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.807169269 -514.822453201 -514.822453201 Force two-norm initial, final = 1.12296 0.272261 Force max component initial, final = 1.00261 0.112086 Final line search alpha, max atom move = 8.79262e-08 9.85531e-09 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031078 | 0.031078 | 0.031078 | 0.0 | 65.65 Neigh | 0.011123 | 0.011123 | 0.011123 | 0.0 | 23.50 Comm | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.003318 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938 -514.76685 -514.76685 376.79602 146.5952 100.98458 882.8083 -514.76685 0 1964 -514.7746 -514.7746 7.811823 78.104986 -124.94335 70.273832 -514.7746 0 Loop time of 0.0521991 on 1 procs for 26 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 = -514.766847779 -514.774602802 -514.774602802 Force two-norm initial, final = 0.743432 0.175088 Force max component initial, final = 0.699831 0.0990702 Final line search alpha, max atom move = 3.8505e-07 3.8147e-08 Iterations, force evaluations = 26 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037975 | 0.037975 | 0.037975 | 0.0 | 72.75 Neigh | 0.0087402 | 0.0087402 | 0.0087402 | 0.0 | 16.74 Comm | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003594 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964 -514.73704 -514.73704 230.48811 158.82082 -72.624401 605.26792 -514.73704 0 1967 -514.73704 -514.73704 227.84832 156.68663 -73.753007 600.61134 -514.73704 0 Loop time of 0.0458941 on 1 procs for 3 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.737035602 -514.737036368 -514.737036368 Force two-norm initial, final = 0.526193 0.522522 Force max component initial, final = 0.479953 0.476261 Final line search alpha, max atom move = 4.00484e-08 1.90735e-08 Iterations, force evaluations = 3 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037609 | 0.037609 | 0.037609 | 0.0 | 81.95 Neigh | 0.0027359 | 0.0027359 | 0.0027359 | 0.0 | 5.96 Comm | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.08 Other | | 0.004097 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967 -514.71696 -514.71696 352.65955 204.45053 -49.236452 902.76456 -514.71696 0 1975 -514.71917 -514.71917 34.86504 66.552636 41.084623 -3.0421379 -514.71917 0 Loop time of 0.030247 on 1 procs for 8 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.716963515 -514.719167964 -514.719167964 Force two-norm initial, final = 0.769227 0.174269 Force max component initial, final = 0.715857 0.0527868 Final line search alpha, max atom move = 2.90028e-07 1.53096e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022238 | 0.022238 | 0.022238 | 0.0 | 73.52 Neigh | 0.0047834 | 0.0047834 | 0.0047834 | 0.0 | 15.81 Comm | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.00213 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975 -514.71771 -514.71771 50.311245 85.409365 30.174535 35.349836 -514.71771 0 1976 -514.71771 -514.71771 50.311245 85.409365 30.174535 35.349836 -514.71771 0 Loop time of 0.023505 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.717713856 -514.717713856 -514.717713856 Force two-norm initial, final = 0.178554 0.178554 Force max component initial, final = 0.0677473 0.0677473 Final line search alpha, max atom move = 2.81539e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02051 | 0.02051 | 0.02051 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002272 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976 -514.73347 -514.73347 -43.222214 71.772999 -16.3421 -185.09754 -514.73347 0 1978 -514.73349 -514.73349 145.19403 36.577265 96.946126 302.0587 -514.73349 0 Loop time of 0.019052 on 1 procs for 2 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.733469601 -514.733493918 -514.733493918 Force two-norm initial, final = 0.248127 0.315545 Force max component initial, final = 0.146821 0.239606 Final line search alpha, max atom move = 7.96599e-08 1.9087e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015902 | 0.015902 | 0.015902 | 0.0 | 83.47 Neigh | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 4.21 Comm | 0.000561 | 0.000561 | 0.000561 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001768 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978 -514.7658 -514.7658 -55.507908 -14.942874 21.457812 -173.03866 -514.7658 0 1990 -514.76932 -514.76932 100.47862 105.33171 47.272112 148.83203 -514.76932 0 Loop time of 0.0384111 on 1 procs for 12 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.765795461 -514.769323329 -514.769323329 Force two-norm initial, final = 0.313967 0.216795 Force max component initial, final = 0.13724 0.118032 Final line search alpha, max atom move = 1.42801e-07 1.68551e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027992 | 0.027992 | 0.027992 | 0.0 | 72.87 Neigh | 0.0060506 | 0.0060506 | 0.0060506 | 0.0 | 15.75 Comm | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.08 Other | | 0.002998 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990 -514.81944 -514.81944 -197.88573 24.134488 -46.134139 -571.65754 -514.81944 0 1992 -514.81952 -514.81952 184.99388 211.93406 192.46637 150.5812 -514.81952 0 Loop time of 0.0178092 on 1 procs for 2 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 = -514.819443997 -514.819519132 -514.819519132 Force two-norm initial, final = 0.521127 0.359779 Force max component initial, final = 0.45331 0.16802 Final line search alpha, max atom move = 5.39985e-08 9.07282e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015136 | 0.015136 | 0.015136 | 0.0 | 84.99 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 4.35 Comm | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001368 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992 -514.88328 -514.88328 -171.85722 137.41296 95.13458 -748.11919 -514.88328 0 2000 -514.8895 -514.8895 59.735697 -146.95984 -56.880194 383.04713 -514.8895 0 2009 -514.89153 -514.89153 67.460966 145.301 24.020997 33.060906 -514.89153 0 Loop time of 0.0490391 on 1 procs for 17 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.883282875 -514.89152841 -514.89152841 Force two-norm initial, final = 0.759188 0.145457 Force max component initial, final = 0.593109 0.115158 Final line search alpha, max atom move = 3.05621e-07 3.51946e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034578 | 0.034578 | 0.034578 | 0.0 | 70.51 Neigh | 0.0087643 | 0.0087643 | 0.0087643 | 0.0 | 17.87 Comm | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 3.72 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.08 Modify | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.10 Other | | 0.003789 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009 -514.97434 -514.97434 -308.35948 178.214 -62.563809 -1040.7286 -514.97434 0 2017 -514.97766 -514.97766 131.81282 311.90135 106.89111 -23.353986 -514.97766 0 Loop time of 0.031054 on 1 procs for 8 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.974342488 -514.977659717 -514.977659717 Force two-norm initial, final = 0.880465 0.293854 Force max component initial, final = 0.824795 0.247095 Final line search alpha, max atom move = 1.36775e-07 3.37964e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023871 | 0.023871 | 0.023871 | 0.0 | 76.87 Neigh | 0.0037289 | 0.0037289 | 0.0037289 | 0.0 | 12.01 Comm | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002408 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017 -515.0723 -515.0723 -224.99505 480.1888 40.326564 -1195.5005 -515.0723 0 2019 -515.07262 -515.07262 233.73894 291.19712 192.24651 217.7732 -515.07262 0 Loop time of 0.0263278 on 1 procs for 2 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.07230293 -515.072615851 -515.072615851 Force two-norm initial, final = 1.06645 0.44814 Force max component initial, final = 0.947103 0.230586 Final line search alpha, max atom move = 3.29071e-08 7.58792e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021775 | 0.021775 | 0.021775 | 0.0 | 82.71 Neigh | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 4.43 Comm | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002431 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019 -515.16806 -515.16806 -98.002024 523.27998 146.2913 -963.57735 -515.16806 0 2031 -515.19022 -515.19022 49.391903 239.34143 -240.32376 149.15805 -515.19022 0 Loop time of 0.032207 on 1 procs for 12 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 = -515.168064237 -515.190215884 -515.190215884 Force two-norm initial, final = 1.05532 0.357719 Force max component initial, final = 0.763162 0.190249 Final line search alpha, max atom move = 8.88966e-08 1.69125e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027338 | 0.027338 | 0.027338 | 0.0 | 84.88 Neigh | 0.001173 | 0.001173 | 0.001173 | 0.0 | 3.64 Comm | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002735 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031 -515.30241 -515.30241 -336.35551 484.73151 -257.01677 -1236.7813 -515.30241 0 2034 -515.30283 -515.30283 249.24117 352.42841 186.42546 208.86964 -515.30283 0 Loop time of 0.025722 on 1 procs for 3 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.302409599 -515.302833 -515.302833 Force two-norm initial, final = 1.12534 0.495822 Force max component initial, final = 0.979079 0.278841 Final line search alpha, max atom move = 3.42014e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021552 | 0.021552 | 0.021552 | 0.0 | 83.79 Neigh | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 4.07 Comm | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.002293 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034 -515.40741 -515.40741 -147.66624 508.90089 183.31357 -1135.2132 -515.40741 0 2040 -515.42391 -515.42391 56.144478 414.5746 -174.07289 -72.068274 -515.42391 0 Loop time of 0.027411 on 1 procs for 6 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.407405395 -515.42391101 -515.42391101 Force two-norm initial, final = 1.18557 0.478641 Force max component initial, final = 0.898367 0.327962 Final line search alpha, max atom move = 4.35244e-08 1.42743e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023354 | 0.023354 | 0.023354 | 0.0 | 85.20 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 2.78 Comm | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002455 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040 -515.53069 -515.53069 -394.36179 454.68456 -161.87162 -1475.8983 -515.53069 0 2060 -515.57041 -515.57041 -40.816466 188.26589 65.856017 -376.57131 -515.57041 0 Loop time of 0.0541399 on 1 procs for 20 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 = -515.530689725 -515.570406403 -515.570406403 Force two-norm initial, final = 1.33758 0.374561 Force max component initial, final = 1.16761 0.297913 Final line search alpha, max atom move = 6.95963e-08 2.07336e-08 Iterations, force evaluations = 20 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037165 | 0.037165 | 0.037165 | 0.0 | 68.65 Neigh | 0.010588 | 0.010588 | 0.010588 | 0.0 | 19.56 Comm | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.00426 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060 -515.68559 -515.68559 -545.85116 116.55513 109.22938 -1863.338 -515.68559 0 2062 -515.68617 -515.68617 407.20841 531.42388 521.8752 168.32614 -515.68617 0 Loop time of 0.0223701 on 1 procs for 2 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.685586408 -515.686174617 -515.686174617 Force two-norm initial, final = 1.54225 0.746431 Force max component initial, final = 1.47321 0.419912 Final line search alpha, max atom move = 2.17361e-08 9.12724e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018906 | 0.018906 | 0.018906 | 0.0 | 84.51 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 3.38 Comm | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.11 Other | | 0.002008 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062 -515.7815 -515.7815 -43.102696 355.1912 590.09655 -1074.5958 -515.7815 0 2077 -515.81538 -515.81538 191.47197 230.36863 170.5529 173.49438 -515.81538 0 Loop time of 0.0329082 on 1 procs for 15 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.781498107 -515.815384026 -515.815384026 Force two-norm initial, final = 1.23938 0.343646 Force max component initial, final = 0.84914 0.181937 Final line search alpha, max atom move = 7.7174e-08 1.40408e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027653 | 0.027653 | 0.027653 | 0.0 | 84.03 Neigh | 0.0012 | 0.0012 | 0.0012 | 0.0 | 3.65 Comm | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.11 Other | | 0.002944 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4179 ave 4179 max 4179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077 -515.90508 -515.90508 -184.6775 -8.2399658 329.81506 -875.60759 -515.90508 0 2079 -515.90531 -515.90531 211.00766 178.01907 239.78683 215.21706 -515.90531 0 Loop time of 0.0193269 on 1 procs for 2 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.905083995 -515.905309102 -515.905309102 Force two-norm initial, final = 0.793465 0.409647 Force max component initial, final = 0.691615 0.189331 Final line search alpha, max atom move = 3.77071e-08 7.13914e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016011 | 0.016011 | 0.016011 | 0.0 | 82.85 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 5.83 Comm | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001569 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079 -515.96397 -515.96397 -49.150816 -136.46049 443.67022 -454.66218 -515.96397 0 2100 -515.9861 -515.9861 -165.61414 -431.70943 -520.87182 455.73882 -515.9861 0 2116 -515.99817 -515.99817 -46.018733 27.030886 97.166604 -262.25369 -515.99817 0 Loop time of 0.0679319 on 1 procs for 37 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 = -515.963968554 -515.998174148 -515.998174148 Force two-norm initial, final = 0.660441 0.283781 Force max component initial, final = 0.359042 0.207101 Final line search alpha, max atom move = 1.0151e-07 2.10228e-08 Iterations, force evaluations = 37 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048727 | 0.048727 | 0.048727 | 0.0 | 71.73 Neigh | 0.011126 | 0.011126 | 0.011126 | 0.0 | 16.38 Comm | 0.0026014 | 0.0026014 | 0.0026014 | 0.0 | 3.83 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.09 Other | | 0.005402 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116 -516.03048 -516.03048 -163.68879 -377.80263 432.88812 -546.15186 -516.03048 0 2118 -516.03065 -516.03065 197.77629 123.36124 266.67671 203.2909 -516.03065 0 Loop time of 0.0177851 on 1 procs for 2 steps with 116 atoms 112.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.030481211 -516.03065049 -516.03065049 Force two-norm initial, final = 0.649642 0.331125 Force max component initial, final = 0.431206 0.21047 Final line search alpha, max atom move = 6.44094e-08 1.35563e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014646 | 0.014646 | 0.014646 | 0.0 | 82.35 Neigh | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 6.50 Comm | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001413 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2118 -516.02672 -516.02672 181.61226 -361.67102 652.27534 254.23246 -516.02672 0 2131 -516.02958 -516.02958 175.32619 399.46756 -386.06099 512.57199 -516.02958 0 Loop time of 0.040607 on 1 procs for 13 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 = -516.026724465 -516.029580183 -516.029580183 Force two-norm initial, final = 0.645255 0.606973 Force max component initial, final = 0.51489 0.404656 Final line search alpha, max atom move = 2.35675e-08 9.53674e-09 Iterations, force evaluations = 13 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032605 | 0.032605 | 0.032605 | 0.0 | 80.29 Neigh | 0.0032294 | 0.0032294 | 0.0032294 | 0.0 | 7.95 Comm | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.09 Other | | 0.003446 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131 -515.98298 -515.98298 320.32069 428.80326 -401.77675 933.93557 -515.98298 0 2135 -515.98323 -515.98323 139.25948 -51.053269 84.532479 384.29922 -515.98323 0 Loop time of 0.0208931 on 1 procs for 4 steps with 116 atoms 114.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.982981362 -515.983229143 -515.983229143 Force two-norm initial, final = 0.881717 0.340278 Force max component initial, final = 0.737228 0.303333 Final line search alpha, max atom move = 1.00578e-07 3.05087e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016964 | 0.016964 | 0.016964 | 0.0 | 81.19 Neigh | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 7.32 Comm | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001706 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2135 -515.94061 -515.94061 236.6693 -557.14937 469.6274 797.52986 -515.94061 0 2147 -515.94389 -515.94389 111.81016 152.65689 70.194152 112.57944 -515.94389 0 Loop time of 0.0261738 on 1 procs for 12 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 = -515.940611728 -515.943891773 -515.943891773 Force two-norm initial, final = 0.880635 0.198972 Force max component initial, final = 0.629617 0.12057 Final line search alpha, max atom move = 2.84179e-07 3.42634e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021666 | 0.021666 | 0.021666 | 0.0 | 82.78 Neigh | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 5.81 Comm | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Other | | 0.002109 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147 -515.88317 -515.88317 305.18777 -271.59677 470.4129 716.74718 -515.88317 0 2154 -515.88547 -515.88547 140.75219 -7.150011 342.74334 86.663246 -515.88547 0 Loop time of 0.0309939 on 1 procs for 7 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.883169696 -515.885465046 -515.885465046 Force two-norm initial, final = 0.755048 0.304466 Force max component initial, final = 0.565891 0.270628 Final line search alpha, max atom move = 6.66466e-08 1.80364e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024855 | 0.024855 | 0.024855 | 0.0 | 80.19 Neigh | 0.0023904 | 0.0023904 | 0.0023904 | 0.0 | 7.71 Comm | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.00274 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154 -515.81794 -515.81794 411.13116 -288.44983 724.4018 797.44151 -515.81794 0 2156 -515.81795 -515.81795 367.06221 -302.75809 669.5161 734.42862 -515.81795 0 Loop time of 0.0266321 on 1 procs for 2 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.817936145 -515.817946441 -515.817946441 Force two-norm initial, final = 0.903061 0.844331 Force max component initial, final = 0.629675 0.579924 Final line search alpha, max atom move = 1.64448e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021266 | 0.021266 | 0.021266 | 0.0 | 79.85 Neigh | 0.001931 | 0.001931 | 0.001931 | 0.0 | 7.25 Comm | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.002527 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156 -515.74986 -515.74986 672.60344 -482.79148 1017.7025 1482.8993 -515.74986 0 2168 -515.75791 -515.75791 302.43608 436.68717 810.38821 -339.76713 -515.75791 0 Loop time of 0.039396 on 1 procs for 12 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.749858327 -515.757905127 -515.757905127 Force two-norm initial, final = 1.51702 0.78508 Force max component initial, final = 1.17095 0.640068 Final line search alpha, max atom move = 1.48996e-08 9.53674e-09 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030267 | 0.030267 | 0.030267 | 0.0 | 76.83 Neigh | 0.0042889 | 0.0042889 | 0.0042889 | 0.0 | 10.89 Comm | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003469 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2168 -515.701 -515.701 589.45501 336.8422 1079.0598 352.46303 -515.701 0 2169 -515.701 -515.701 589.45501 336.8422 1079.0598 352.46303 -515.701 0 Loop time of 0.0178571 on 1 procs for 1 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 = -515.701001785 -515.701001785 -515.701001785 Force two-norm initial, final = 0.96847 0.96847 Force max component initial, final = 0.852297 0.852297 Final line search alpha, max atom move = 1.11895e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01581 | 0.01581 | 0.01581 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.13 Other | | 0.00152 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169 -515.65442 -515.65442 823.15286 246.68334 1278.2373 944.53789 -515.65442 0 2170 -515.65442 -515.65442 823.15286 246.68334 1278.2373 944.53789 -515.65442 0 Loop time of 0.0170338 on 1 procs for 1 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 = -515.654417515 -515.654417515 -515.654417515 Force two-norm initial, final = 1.32492 1.32492 Force max component initial, final = 1.00962 1.00962 Final line search alpha, max atom move = 4.72295e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015164 | 0.015164 | 0.015164 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001388 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170 -515.62088 -515.62088 992.89357 173.46988 1403.9902 1401.2206 -515.62088 0 2171 -515.62088 -515.62088 992.89357 173.46988 1403.9902 1401.2206 -515.62088 0 Loop time of 0.0234771 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.620883562 -515.620883562 -515.620883562 Force two-norm initial, final = 1.63975 1.63975 Force max component initial, final = 1.10894 1.10894 Final line search alpha, max atom move = 4.29992e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019729 | 0.019729 | 0.019729 | 0.0 | 84.04 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 3.44 Comm | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.14 Other | | 0.002196 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171 -515.60209 -515.60209 1102.2078 143.45437 1456.7568 1706.4122 -515.60209 0 2172 -515.60209 -515.60209 1102.2078 143.45437 1456.7568 1706.4122 -515.60209 0 Loop time of 0.0244739 on 1 procs for 1 steps with 116 atoms 114.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.602089096 -515.602089096 -515.602089096 Force two-norm initial, final = 1.84678 1.84678 Force max component initial, final = 1.34781 1.34781 Final line search alpha, max atom move = 3.53786e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020245 | 0.020245 | 0.020245 | 0.0 | 82.72 Neigh | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 4.75 Comm | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.002288 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2172 -515.59899 -515.59899 1151.5981 170.72397 1435.1731 1848.8971 -515.59899 0 2180 -515.60811 -515.60811 269.7241 65.915794 548.30357 194.95293 -515.60811 0 Loop time of 0.0291281 on 1 procs for 8 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 = -515.598992851 -515.608107691 -515.608107691 Force two-norm initial, final = 1.92059 0.544223 Force max component initial, final = 1.46035 0.433281 Final line search alpha, max atom move = 3.97109e-08 1.7206e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022596 | 0.022596 | 0.022596 | 0.0 | 77.58 Neigh | 0.0031121 | 0.0031121 | 0.0031121 | 0.0 | 10.68 Comm | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002414 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180 -515.61899 -515.61899 273.07482 138.39213 465.4652 215.36713 -515.61899 0 2181 -515.61899 -515.61899 273.07482 138.39213 465.4652 215.36713 -515.61899 0 Loop time of 0.0196829 on 1 procs for 1 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.618994345 -515.618994345 -515.618994345 Force two-norm initial, final = 0.527128 0.527128 Force max component initial, final = 0.367872 0.367872 Final line search alpha, max atom move = 2.59241e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017294 | 0.017294 | 0.017294 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001794 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181 -515.64319 -515.64319 208.38291 228.0102 315.18526 81.953273 -515.64319 0 2182 -515.64319 -515.64319 208.38291 228.0102 315.18526 81.953273 -515.64319 0 Loop time of 0.0158448 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.643193309 -515.643193309 -515.643193309 Force two-norm initial, final = 0.491453 0.491453 Force max component initial, final = 0.249101 0.249101 Final line search alpha, max atom move = 3.82846e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014072 | 0.014072 | 0.014072 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001318 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182 -515.6791 -515.6791 77.253786 318.5039 99.601993 -186.34453 -515.6791 0 2189 -515.68544 -515.68544 75.420928 38.456681 87.932966 99.873137 -515.68544 0 Loop time of 0.0276909 on 1 procs for 7 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.679098139 -515.685438875 -515.685438875 Force two-norm initial, final = 0.559378 0.194533 Force max component initial, final = 0.251724 0.0789378 Final line search alpha, max atom move = 1.85827e-07 1.46688e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022822 | 0.022822 | 0.022822 | 0.0 | 82.42 Neigh | 0.001627 | 0.001627 | 0.001627 | 0.0 | 5.88 Comm | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002361 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189 -515.73326 -515.73326 -110.64575 168.19879 -201.0442 -299.09184 -515.73326 0 2191 -515.73339 -515.73339 141.38796 162.25284 111.7178 150.19324 -515.73339 0 Loop time of 0.0197752 on 1 procs for 2 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.733259196 -515.733392169 -515.733392169 Force two-norm initial, final = 0.357794 0.259414 Force max component initial, final = 0.236369 0.128199 Final line search alpha, max atom move = 9.83899e-08 1.26135e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01636 | 0.01636 | 0.01636 | 0.0 | 82.73 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 5.70 Comm | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001672 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191 -515.7851 -515.7851 -46.400479 366.70331 -213.82772 -292.07702 -515.7851 0 2193 -515.78527 -515.78527 111.58462 -53.011262 126.63848 261.12664 -515.78527 0 Loop time of 0.020967 on 1 procs for 2 steps with 116 atoms 114.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.785097592 -515.78526833 -515.78526833 Force two-norm initial, final = 0.495073 0.36306 Force max component initial, final = 0.28976 0.206357 Final line search alpha, max atom move = 8.52056e-08 1.75827e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018424 | 0.018424 | 0.018424 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.13 Other | | 0.001899 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2193 -515.83351 -515.83351 -38.079742 249.42347 -205.96172 -157.70098 -515.83351 0 2200 -515.83862 -515.83862 338.64308 124.94669 428.91513 462.06743 -515.83862 0 2201 -515.83862 -515.83862 338.64308 124.94669 428.91513 462.06743 -515.83862 0 Loop time of 0.0271139 on 1 procs for 8 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.833514612 -515.838616558 -515.838616558 Force two-norm initial, final = 0.491104 0.525866 Force max component initial, final = 0.19707 0.365056 Final line search alpha, max atom move = 3.99602e-08 1.45877e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02238 | 0.02238 | 0.02238 | 0.0 | 82.54 Neigh | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 5.78 Comm | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 3.08 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.002286 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201 -515.8769 -515.8769 252.34716 538.05341 97.977211 121.01085 -515.8769 0 2202 -515.8769 -515.8769 252.34716 538.05341 97.977211 121.01085 -515.8769 0 Loop time of 0.0217929 on 1 procs for 1 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.876895392 -515.876895392 -515.876895392 Force two-norm initial, final = 0.4891 0.4891 Force max component initial, final = 0.425001 0.425001 Final line search alpha, max atom move = 4.48787e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019044 | 0.019044 | 0.019044 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.13 Other | | 0.002081 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2202 -515.89437 -515.89437 236.4243 962.94678 -193.40732 -60.26656 -515.89437 0 2203 -515.89437 -515.89437 236.4243 962.94678 -193.40732 -60.26656 -515.89437 0 Loop time of 0.0219011 on 1 procs for 1 steps with 116 atoms 109.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.894373934 -515.894373934 -515.894373934 Force two-norm initial, final = 0.815574 0.815574 Force max component initial, final = 0.760619 0.760619 Final line search alpha, max atom move = 1.25381e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019272 | 0.019272 | 0.019272 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.001988 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203 -515.88523 -515.88523 290.64241 1342.1751 -443.87291 -26.37498 -515.88523 0 2210 -515.88775 -515.88775 203.39914 348.25794 4.1663448 257.77315 -515.88775 0 Loop time of 0.0270238 on 1 procs for 7 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.88522582 -515.887754721 -515.887754721 Force two-norm initial, final = 1.13908 0.354195 Force max component initial, final = 1.06017 0.274954 Final line search alpha, max atom move = 6.75362e-08 1.85693e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022903 | 0.022903 | 0.022903 | 0.0 | 84.75 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 2.86 Comm | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002534 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210 -515.84713 -515.84713 328.99428 651.67814 -226.60872 561.91343 -515.84713 0 2211 -515.84713 -515.84713 328.99428 651.67814 -226.60872 561.91343 -515.84713 0 Loop time of 0.022938 on 1 procs for 1 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.847125514 -515.847125514 -515.847125514 Force two-norm initial, final = 0.721781 0.721781 Force max component initial, final = 0.51475 0.51475 Final line search alpha, max atom move = 1.85269e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019048 | 0.019048 | 0.019048 | 0.0 | 83.04 Neigh | 0.0012 | 0.0012 | 0.0012 | 0.0 | 5.23 Comm | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.00197 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2211 -515.77402 -515.77402 537.66957 850.23066 -422.00671 1184.7847 -515.77402 0 2222 -515.77822 -515.77822 1.6893714 34.811068 -2.2986074 -27.444347 -515.77822 0 Loop time of 0.0388379 on 1 procs for 11 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.774021711 -515.778224086 -515.778224086 Force two-norm initial, final = 1.25193 0.0782245 Force max component initial, final = 0.935843 0.0274998 Final line search alpha, max atom move = 1.38717e-06 3.8147e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028875 | 0.028875 | 0.028875 | 0.0 | 74.35 Neigh | 0.0053568 | 0.0053568 | 0.0053568 | 0.0 | 13.79 Comm | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.17 Other | | 0.003196 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2222 -515.67975 -515.67975 295.22595 137.87792 -137.43798 885.2379 -515.67975 0 2229 -515.68338 -515.68338 112.37532 156.14416 130.89434 50.087469 -515.68338 0 Loop time of 0.0250821 on 1 procs for 7 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 = -515.679746206 -515.683383277 -515.683383277 Force two-norm initial, final = 0.786852 0.239358 Force max component initial, final = 0.699488 0.12341 Final line search alpha, max atom move = 1.39365e-07 1.71991e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019809 | 0.019809 | 0.019809 | 0.0 | 78.98 Neigh | 0.0023241 | 0.0023241 | 0.0023241 | 0.0 | 9.27 Comm | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.002077 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2229 -515.56655 -515.56655 474.9023 170.6974 48.916708 1205.0928 -515.56655 0 2241 -515.57432 -515.57432 153.14763 245.60432 7.8636378 205.97493 -515.57432 0 Loop time of 0.033474 on 1 procs for 12 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 = -515.566548752 -515.574316232 -515.574316232 Force two-norm initial, final = 1.01838 0.300295 Force max component initial, final = 0.952405 0.194186 Final line search alpha, max atom move = 1.05543e-07 2.0495e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025827 | 0.025827 | 0.025827 | 0.0 | 77.16 Neigh | 0.0038207 | 0.0038207 | 0.0038207 | 0.0 | 11.41 Comm | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002649 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2241 -515.44413 -515.44413 555.49419 161.45438 -39.637652 1544.6658 -515.44413 0 2256 -515.46013 -515.46013 37.788669 50.6603 85.21485 -22.509145 -515.46013 0 Loop time of 0.0432079 on 1 procs for 15 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.444130039 -515.460130448 -515.460130448 Force two-norm initial, final = 1.33887 0.1692 Force max component initial, final = 1.22114 0.0674035 Final line search alpha, max atom move = 2.6303e-07 1.77291e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029991 | 0.029991 | 0.029991 | 0.0 | 69.41 Neigh | 0.0083487 | 0.0083487 | 0.0083487 | 0.0 | 19.32 Comm | 0.0016453 | 0.0016453 | 0.0016453 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003189 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2256 -515.33525 -515.33525 396.07984 -137.28326 56.216537 1269.3062 -515.33525 0 2270 -515.3417 -515.3417 314.27165 430.21449 -86.129807 598.73026 -515.3417 0 Loop time of 0.03948 on 1 procs for 14 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.335254007 -515.341699621 -515.341699621 Force two-norm initial, final = 1.0834 0.595417 Force max component initial, final = 1.00401 0.473543 Final line search alpha, max atom move = 1.97166e-08 9.33666e-09 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02665 | 0.02665 | 0.02665 | 0.0 | 67.50 Neigh | 0.0086575 | 0.0086575 | 0.0086575 | 0.0 | 21.93 Comm | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.07 Other | | 0.002681 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2270 -515.2159 -515.2159 653.94454 157.27085 -103.06976 1907.6325 -515.2159 0 2282 -515.22257 -515.22257 154.81711 127.59157 146.33642 190.52336 -515.22257 0 Loop time of 0.036912 on 1 procs for 12 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 = -515.215901545 -515.222569532 -515.222569532 Force two-norm initial, final = 1.56067 0.260942 Force max component initial, final = 1.50914 0.150694 Final line search alpha, max atom move = 9.10196e-08 1.37161e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025868 | 0.025868 | 0.025868 | 0.0 | 70.08 Neigh | 0.007019 | 0.007019 | 0.007019 | 0.0 | 19.02 Comm | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002657 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2282 -515.09878 -515.09878 477.33638 -184.81869 141.81215 1475.0157 -515.09878 0 2292 -515.10854 -515.10854 -170.75423 149.54832 -514.0507 -147.76031 -515.10854 0 Loop time of 0.0419509 on 1 procs for 10 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 = -515.098784679 -515.108543684 -515.108543684 Force two-norm initial, final = 1.27778 0.484333 Force max component initial, final = 1.16734 0.406908 Final line search alpha, max atom move = 4.99038e-08 2.03063e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030442 | 0.030442 | 0.030442 | 0.0 | 72.57 Neigh | 0.0065527 | 0.0065527 | 0.0065527 | 0.0 | 15.62 Comm | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.003427 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2292 -514.99291 -514.99291 145.68587 -118.9683 -501.89125 1057.9172 -514.99291 0 2300 -515.00426 -515.00426 1559.8858 1313.7576 768.77195 2597.1279 -515.00426 0 2307 -515.00849 -515.00849 76.635814 91.87981 126.31091 11.716716 -515.00849 0 Loop time of 0.0421538 on 1 procs for 15 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 = -514.992913097 -515.00849226 -515.00849226 Force two-norm initial, final = 1.06337 0.243129 Force max component initial, final = 0.837646 0.100051 Final line search alpha, max atom move = 1.20669e-07 1.2073e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029693 | 0.029693 | 0.029693 | 0.0 | 70.44 Neigh | 0.0076635 | 0.0076635 | 0.0076635 | 0.0 | 18.18 Comm | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 3.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003237 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2307 -514.91246 -514.91246 400.96036 -19.019528 163.58406 1058.3165 -514.91246 0 2315 -514.91575 -514.91575 16.235164 60.231916 109.63895 -121.16538 -514.91575 0 Loop time of 0.026938 on 1 procs for 8 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 = -514.91246398 -514.915747608 -514.915747608 Force two-norm initial, final = 0.89065 0.240394 Force max component initial, final = 0.838183 0.0959573 Final line search alpha, max atom move = 1.9877e-07 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019401 | 0.019401 | 0.019401 | 0.0 | 72.02 Neigh | 0.0047352 | 0.0047352 | 0.0047352 | 0.0 | 17.58 Comm | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.07 Other | | 0.001836 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2315 -514.8359 -514.8359 348.34307 74.0863 162.72286 808.22005 -514.8359 0 2326 -514.84185 -514.84185 -131.93397 24.735259 -351.95396 -68.583202 -514.84185 0 Loop time of 0.035111 on 1 procs for 11 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 = -514.835902726 -514.841854479 -514.841854479 Force two-norm initial, final = 0.707771 0.334347 Force max component initial, final = 0.640317 0.278893 Final line search alpha, max atom move = 7.16153e-08 1.9973e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024279 | 0.024279 | 0.024279 | 0.0 | 69.15 Neigh | 0.0071132 | 0.0071132 | 0.0071132 | 0.0 | 20.26 Comm | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002439 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2326 -514.78049 -514.78049 163.13024 88.534827 -294.196 695.0519 -514.78049 0 2340 -514.78906 -514.78906 -2.7566799 1.2330364 -250.61105 241.10798 -514.78906 0 Loop time of 0.0340049 on 1 procs for 14 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 = -514.780491487 -514.789056359 -514.789056359 Force two-norm initial, final = 0.687213 0.335584 Force max component initial, final = 0.550862 0.198672 Final line search alpha, max atom move = 8.30232e-08 1.64944e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026307 | 0.026307 | 0.026307 | 0.0 | 77.36 Neigh | 0.0040276 | 0.0040276 | 0.0040276 | 0.0 | 11.84 Comm | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002513 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2340 -514.74946 -514.74946 213.75162 64.004912 -202.20125 779.45119 -514.74946 0 2355 -514.75367 -514.75367 166.40957 -9.7955429 -20.334859 529.35912 -514.75367 0 Loop time of 0.0521052 on 1 procs for 15 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 = -514.749456171 -514.753668679 -514.753668679 Force two-norm initial, final = 0.695292 0.443009 Force max component initial, final = 0.617917 0.419657 Final line search alpha, max atom move = 3.71473e-08 1.55891e-08 Iterations, force evaluations = 15 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0337 | 0.0337 | 0.0337 | 0.0 | 64.68 Neigh | 0.012537 | 0.012537 | 0.012537 | 0.0 | 24.06 Comm | 0.0019774 | 0.0019774 | 0.0019774 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.08 Other | | 0.003847 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2355 -514.73353 -514.73353 287.7324 30.613024 3.3430797 829.24109 -514.73353 0 2379 -514.74748 -514.74748 736.07072 623.8791 1064.6766 519.65647 -514.74748 0 Loop time of 0.054419 on 1 procs for 24 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 = -514.733530027 -514.747476231 -514.747476231 Force two-norm initial, final = 0.682772 1.08137 Force max component initial, final = 0.657453 0.844338 Final line search alpha, max atom move = 5.64747e-09 4.76837e-09 Iterations, force evaluations = 24 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038363 | 0.038363 | 0.038363 | 0.0 | 70.50 Neigh | 0.010209 | 0.010209 | 0.010209 | 0.0 | 18.76 Comm | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.09 Other | | 0.003868 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2379 -514.74637 -514.74637 752.87183 642.22999 1054.1318 562.25372 -514.74637 0 2380 -514.74637 -514.74637 752.87183 642.22999 1054.1318 562.25372 -514.74637 0 Loop time of 0.0236459 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.746367873 -514.746367873 -514.746367873 Force two-norm initial, final = 1.09513 1.09513 Force max component initial, final = 0.835726 0.835726 Final line search alpha, max atom move = 5.70566e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020716 | 0.020716 | 0.020716 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002236 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2380 -514.76243 -514.76243 664.14921 633.98147 1008.5377 349.92845 -514.76243 0 2381 -514.76243 -514.76243 664.14921 633.98147 1008.5377 349.92845 -514.76243 0 Loop time of 0.018564 on 1 procs for 1 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 = -514.76242838 -514.76242838 -514.76242838 Force two-norm initial, final = 1.00484 1.00484 Force max component initial, final = 0.799579 0.799579 Final line search alpha, max atom move = 1.19272e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016418 | 0.016418 | 0.016418 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.13 Other | | 0.001588 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2381 -514.79496 -514.79496 472.70887 593.08412 936.46741 -111.4249 -514.79496 0 2399 -514.79498 -514.79498 369.00301 471.93023 787.12008 -152.04127 -514.79498 0 Loop time of 0.054841 on 1 procs for 18 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 = -514.794963448 -514.794975709 -514.794975709 Force two-norm initial, final = 0.915543 0.775745 Force max component initial, final = 0.742441 0.624049 Final line search alpha, max atom move = 1.5282e-08 9.53674e-09 Iterations, force evaluations = 18 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047883 | 0.047883 | 0.047883 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.12 Other | | 0.005308 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2399 -514.84261 -514.84261 89.341468 400.77884 700.82788 -833.58232 -514.84261 0 2400 -514.84284 -514.84284 -146.68911 -231.76518 -210.09736 1.7951993 -514.84284 0 2410 -514.84885 -514.84885 207.58487 335.74261 88.944029 198.06798 -514.84885 0 Loop time of 0.035382 on 1 procs for 11 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.842608421 -514.848852681 -514.848852681 Force two-norm initial, final = 0.990405 0.349158 Force max component initial, final = 0.660911 0.26614 Final line search alpha, max atom move = 5.74652e-08 1.52938e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027304 | 0.027304 | 0.027304 | 0.0 | 77.17 Neigh | 0.0039575 | 0.0039575 | 0.0039575 | 0.0 | 11.19 Comm | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 3.27 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.03 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002914 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2410 -514.91512 -514.91512 -134.55295 284.83839 4.5190945 -693.01633 -514.91512 0 2412 -514.91523 -514.91523 180.85052 161.46631 131.13624 249.94902 -514.91523 0 Loop time of 0.0182369 on 1 procs for 2 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.915117324 -514.91522785 -514.91522785 Force two-norm initial, final = 0.664747 0.392769 Force max component initial, final = 0.549323 0.19815 Final line search alpha, max atom move = 4.71592e-08 9.34458e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015236 | 0.015236 | 0.015236 | 0.0 | 83.55 Neigh | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 5.66 Comm | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001413 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2412 -514.99176 -514.99176 -168.2948 183.77742 59.410421 -748.07224 -514.99176 0 2429 -515.00603 -515.00603 16.07327 73.753514 -1.8707332 -23.66297 -515.00603 0 Loop time of 0.0464859 on 1 procs for 17 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 = -514.991756961 -515.006031568 -515.006031568 Force two-norm initial, final = 0.81171 0.128222 Force max component initial, final = 0.592854 0.0584276 Final line search alpha, max atom move = 6.44961e-07 3.76835e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031732 | 0.031732 | 0.031732 | 0.0 | 68.26 Neigh | 0.0092449 | 0.0092449 | 0.0092449 | 0.0 | 19.89 Comm | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.003687 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 19 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2429 -515.10021 -515.10021 -322.86326 250.85257 -49.659845 -1169.7825 -515.10021 0 2444 -515.10804 -515.10804 98.02268 173.07407 83.165765 37.828202 -515.10804 0 Loop time of 0.0428679 on 1 procs for 15 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.100205201 -515.108037408 -515.108037408 Force two-norm initial, final = 0.99693 0.218205 Force max component initial, final = 0.926703 0.137032 Final line search alpha, max atom move = 1.3629e-07 1.86761e-08 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032794 | 0.032794 | 0.032794 | 0.0 | 76.50 Neigh | 0.0050819 | 0.0050819 | 0.0050819 | 0.0 | 11.85 Comm | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.003536 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2444 -515.21414 -515.21414 -242.37245 438.45244 63.670889 -1229.2407 -515.21414 0 2446 -515.21451 -515.21451 243.69948 307.9404 217.65349 205.50455 -515.21451 0 Loop time of 0.024076 on 1 procs for 2 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 = -515.214140147 -515.214512218 -515.214512218 Force two-norm initial, final = 1.07861 0.455551 Force max component initial, final = 0.973332 0.243721 Final line search alpha, max atom move = 3.20571e-08 7.81297e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020312 | 0.020312 | 0.020312 | 0.0 | 84.37 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 3.21 Comm | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002222 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2446 -515.31631 -515.31631 -101.47069 538.61481 211.01539 -1054.0423 -515.31631 0 2452 -515.3289 -515.3289 -7.8156003 166.32487 -172.86001 -16.911657 -515.3289 0 Loop time of 0.0315492 on 1 procs for 6 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 = -515.316310839 -515.328896747 -515.328896747 Force two-norm initial, final = 1.12478 0.308119 Force max component initial, final = 0.834369 0.136794 Final line search alpha, max atom move = 1.25813e-07 1.72105e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026495 | 0.026495 | 0.026495 | 0.0 | 83.98 Neigh | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 3.42 Comm | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002992 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2452 -515.43333 -515.43333 -403.90266 312.67963 -169.9587 -1354.4289 -515.43333 0 2475 -515.4635 -515.4635 262.91708 482.49889 374.74983 -68.497468 -515.4635 0 Loop time of 0.0642569 on 1 procs for 23 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 = -515.433330227 -515.463501003 -515.463501003 Force two-norm initial, final = 1.21303 0.509565 Force max component initial, final = 1.07192 0.381515 Final line search alpha, max atom move = 2.56075e-08 9.76964e-09 Iterations, force evaluations = 23 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04843 | 0.04843 | 0.04843 | 0.0 | 75.37 Neigh | 0.008096 | 0.008096 | 0.008096 | 0.0 | 12.60 Comm | 0.0021834 | 0.0021834 | 0.0021834 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.09 Other | | 0.005488 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2475 -515.58223 -515.58223 -221.65528 529.33321 395.8545 -1590.1536 -515.58223 0 2477 -515.5827 -515.5827 238.40858 253.85238 225.31069 236.06266 -515.5827 0 Loop time of 0.0221419 on 1 procs for 2 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.582234255 -515.582703104 -515.582703104 Force two-norm initial, final = 1.4068 0.480528 Force max component initial, final = 1.25744 0.20064 Final line search alpha, max atom move = 3.92013e-08 7.86535e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018336 | 0.018336 | 0.018336 | 0.0 | 82.81 Neigh | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 5.41 Comm | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001904 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2477 -515.68521 -515.68521 -219.30596 188.26265 264.05926 -1110.2398 -515.68521 0 2483 -515.70113 -515.70113 83.498614 236.38126 239.89249 -225.7779 -515.70113 0 Loop time of 0.0245202 on 1 procs for 6 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.68520592 -515.701127688 -515.701127688 Force two-norm initial, final = 1.1265 0.402156 Force max component initial, final = 0.8777 0.18959 Final line search alpha, max atom move = 5.10287e-08 9.67454e-09 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020131 | 0.020131 | 0.020131 | 0.0 | 82.10 Neigh | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 6.09 Comm | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.002104 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2483 -515.79475 -515.79475 -338.35572 88.609452 321.63792 -1425.3145 -515.79475 0 2485 -515.7952 -515.7952 348.09189 352.61285 399.60573 292.0571 -515.7952 0 Loop time of 0.0197659 on 1 procs for 2 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.794748979 -515.795202404 -515.795202404 Force two-norm initial, final = 1.23852 0.653749 Force max component initial, final = 1.12641 0.315641 Final line search alpha, max atom move = 2.50634e-08 7.91102e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016383 | 0.016383 | 0.016383 | 0.0 | 82.89 Neigh | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 5.45 Comm | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.06 Other | | 0.001643 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485 -515.86386 -515.86386 15.276156 124.67615 517.6413 -596.48898 -515.86386 0 2491 -515.8853 -515.8853 274.32424 148.13049 238.19555 436.64668 -515.8853 0 Loop time of 0.03005 on 1 procs for 6 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.863862028 -515.88529616 -515.88529616 Force two-norm initial, final = 0.891849 0.558637 Force max component initial, final = 0.471214 0.344989 Final line search alpha, max atom move = 3.06723e-08 1.05816e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02413 | 0.02413 | 0.02413 | 0.0 | 80.30 Neigh | 0.0023193 | 0.0023193 | 0.0023193 | 0.0 | 7.72 Comm | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002615 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2491 -515.9351 -515.9351 43.180428 -160.10032 437.54648 -147.90487 -515.9351 0 2500 -515.95461 -515.95461 -1627.6777 -1415.5044 -2282.4898 -1185.0388 -515.95461 0 2503 -515.95584 -515.95584 24.763903 28.227454 159.0985 -113.03425 -515.95584 0 Loop time of 0.038712 on 1 procs for 12 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.935097287 -515.955843938 -515.955843938 Force two-norm initial, final = 0.525978 0.265932 Force max component initial, final = 0.345536 0.125619 Final line search alpha, max atom move = 1.36816e-07 1.71867e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029063 | 0.029063 | 0.029063 | 0.0 | 75.07 Neigh | 0.0050309 | 0.0050309 | 0.0050309 | 0.0 | 13.00 Comm | 0.001354 | 0.001354 | 0.001354 | 0.0 | 3.50 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.11 Other | | 0.003198 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2503 -515.97467 -515.97467 -87.52018 -367.71625 420.05885 -314.90314 -515.97467 0 2505 -515.97485 -515.97485 156.91977 140.71025 109.59395 220.45511 -515.97485 0 Loop time of 0.015949 on 1 procs for 2 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 = -515.974665464 -515.974849636 -515.974849636 Force two-norm initial, final = 0.546462 0.304089 Force max component initial, final = 0.331693 0.174084 Final line search alpha, max atom move = 9.82285e-08 1.71e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014222 | 0.014222 | 0.014222 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001277 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2505 -515.96161 -515.96161 153.11213 -310.61321 417.94143 352.00818 -515.96161 0 2529 -515.98079 -515.98079 64.722363 51.080976 117.41951 25.666603 -515.98079 0 Loop time of 0.0725842 on 1 procs for 24 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 = -515.961611941 -515.980786469 -515.980786469 Force two-norm initial, final = 0.539899 0.146442 Force max component initial, final = 0.329976 0.0926926 Final line search alpha, max atom move = 4.11543e-07 3.8147e-08 Iterations, force evaluations = 24 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05753 | 0.05753 | 0.05753 | 0.0 | 79.26 Neigh | 0.0062933 | 0.0062933 | 0.0062933 | 0.0 | 8.67 Comm | 0.0023489 | 0.0023489 | 0.0023489 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.10 Other | | 0.00634 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2529 -515.92873 -515.92873 252.56196 98.104762 122.46157 537.11956 -515.92873 0 2530 -515.92873 -515.92873 252.56196 98.104762 122.46157 537.11956 -515.92873 0 Loop time of 0.02022 on 1 procs for 1 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 = -515.928728613 -515.928728613 -515.928728613 Force two-norm initial, final = 0.462769 0.462769 Force max component initial, final = 0.424061 0.424061 Final line search alpha, max atom move = 4.49782e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017012 | 0.017012 | 0.017012 | 0.0 | 84.13 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 3.78 Comm | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.12 Other | | 0.001816 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2530 -515.87779 -515.87779 377.75839 -378.03888 456.39733 1054.9167 -515.87779 0 2546 -515.88187 -515.88187 250.27805 234.95074 329.87205 186.01137 -515.88187 0 Loop time of 0.0422041 on 1 procs for 16 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 = -515.8777854 -515.881865641 -515.881865641 Force two-norm initial, final = 0.988604 0.369308 Force max component initial, final = 0.832867 0.260445 Final line search alpha, max atom move = 7.92274e-08 2.06344e-08 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032719 | 0.032719 | 0.032719 | 0.0 | 77.53 Neigh | 0.0046825 | 0.0046825 | 0.0046825 | 0.0 | 11.09 Comm | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.003358 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2546 -515.81621 -515.81621 467.25571 -158.35533 682.01122 878.11125 -515.81621 0 2556 -515.81868 -515.81868 165.96972 24.320672 372.20707 101.38142 -515.81868 0 Loop time of 0.0418191 on 1 procs for 10 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 = -515.816205359 -515.818676998 -515.818676998 Force two-norm initial, final = 0.926884 0.325095 Force max component initial, final = 0.693347 0.293924 Final line search alpha, max atom move = 5.8734e-08 1.72633e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028684 | 0.028684 | 0.028684 | 0.0 | 68.59 Neigh | 0.0082691 | 0.0082691 | 0.0082691 | 0.0 | 19.77 Comm | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.003191 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2556 -515.74861 -515.74861 450.99841 -241.54611 713.1415 881.39985 -515.74861 0 2561 -515.74866 -515.74866 269.17244 -302.05138 495.54312 614.02558 -515.74866 0 Loop time of 0.027585 on 1 procs for 5 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.748611526 -515.748659732 -515.748659732 Force two-norm initial, final = 0.940679 0.701355 Force max component initial, final = 0.696083 0.484941 Final line search alpha, max atom move = 1.96658e-08 9.53674e-09 Iterations, force evaluations = 5 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020563 | 0.020563 | 0.020563 | 0.0 | 74.54 Neigh | 0.0038908 | 0.0038908 | 0.0038908 | 0.0 | 14.10 Comm | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002109 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2561 -515.67945 -515.67945 586.06249 -473.59534 810.82613 1420.9567 -515.67945 0 2569 -515.68589 -515.68589 165.50588 -38.437437 479.08427 55.870796 -515.68589 0 Loop time of 0.0259001 on 1 procs for 8 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.679451577 -515.685889569 -515.685889569 Force two-norm initial, final = 1.40463 0.451208 Force max component initial, final = 1.12231 0.378494 Final line search alpha, max atom move = 5.03931e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021341 | 0.021341 | 0.021341 | 0.0 | 82.40 Neigh | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 6.06 Comm | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.002137 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2569 -515.63019 -515.63019 455.16755 -125.39184 717.08295 773.81153 -515.63019 0 2570 -515.63019 -515.63019 455.16755 -125.39184 717.08295 773.81153 -515.63019 0 Loop time of 0.0231762 on 1 procs for 1 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.630192409 -515.630192409 -515.630192409 Force two-norm initial, final = 0.86812 0.86812 Force max component initial, final = 0.611375 0.611375 Final line search alpha, max atom move = 1.55989e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019476 | 0.019476 | 0.019476 | 0.0 | 84.04 Neigh | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 3.30 Comm | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.002213 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2570 -515.58516 -515.58516 690.35581 -202.68667 893.68834 1380.0658 -515.58516 0 2580 -515.59251 -515.59251 159.42972 150.77421 376.72472 -49.209761 -515.59251 0 Loop time of 0.0358269 on 1 procs for 10 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 = -515.585157993 -515.59251412 -515.59251412 Force two-norm initial, final = 1.34074 0.382678 Force max component initial, final = 1.09037 0.297737 Final line search alpha, max atom move = 6.3837e-08 1.90066e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027425 | 0.027425 | 0.027425 | 0.0 | 76.55 Neigh | 0.0043068 | 0.0043068 | 0.0043068 | 0.0 | 12.02 Comm | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002873 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2580 -515.5639 -515.5639 332.18865 99.41419 480.04325 417.1085 -515.5639 0 2581 -515.5639 -515.5639 332.18865 99.41419 480.04325 417.1085 -515.5639 0 Loop time of 0.0202191 on 1 procs for 1 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 = -515.563904611 -515.563904611 -515.563904611 Force two-norm initial, final = 0.538468 0.538468 Force max component initial, final = 0.379431 0.379431 Final line search alpha, max atom move = 2.51343e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016831 | 0.016831 | 0.016831 | 0.0 | 83.25 Neigh | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 5.18 Comm | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001674 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2581 -515.54848 -515.54848 447.96902 82.787447 525.75695 735.36264 -515.54848 0 2582 -515.54848 -515.54848 447.96902 82.787447 525.75695 735.36264 -515.54848 0 Loop time of 0.0248981 on 1 procs for 1 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 = -515.548483866 -515.548483866 -515.548483866 Force two-norm initial, final = 0.739639 0.739639 Force max component initial, final = 0.581238 0.581238 Final line search alpha, max atom move = 1.64077e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020579 | 0.020579 | 0.020579 | 0.0 | 82.65 Neigh | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 4.68 Comm | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.002357 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2582 -515.54705 -515.54705 507.02242 114.08071 510.8897 896.09686 -515.54705 0 2583 -515.54705 -515.54705 507.02242 114.08071 510.8897 896.09686 -515.54705 0 Loop time of 0.020226 on 1 procs for 1 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 = -515.54704528 -515.54704528 -515.54704528 Force two-norm initial, final = 0.841203 0.841203 Force max component initial, final = 0.708283 0.708283 Final line search alpha, max atom move = 1.34646e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017136 | 0.017136 | 0.017136 | 0.0 | 84.72 Neigh | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 3.92 Comm | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001668 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2583 -515.55957 -515.55957 504.63324 183.31937 436.70316 893.87719 -515.55957 0 2584 -515.55957 -515.55957 504.63324 183.31937 436.70316 893.87719 -515.55957 0 Loop time of 0.026006 on 1 procs for 1 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 = -515.559568825 -515.559568825 -515.559568825 Force two-norm initial, final = 0.824118 0.824118 Force max component initial, final = 0.706529 0.706529 Final line search alpha, max atom move = 1.3498e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02168 | 0.02168 | 0.02168 | 0.0 | 83.37 Neigh | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 4.41 Comm | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.002355 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2584 -515.58544 -515.58544 432.05488 266.32326 300.68826 729.15311 -515.58544 0 2585 -515.58544 -515.58544 432.05488 266.32326 300.68826 729.15311 -515.58544 0 Loop time of 0.0221212 on 1 procs for 1 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 = -515.585439204 -515.585439204 -515.585439204 Force two-norm initial, final = 0.702177 0.702177 Force max component initial, final = 0.57633 0.57633 Final line search alpha, max atom move = 1.65474e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018733 | 0.018733 | 0.018733 | 0.0 | 84.68 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 3.69 Comm | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001897 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2585 -515.62314 -515.62314 292.61755 350.73331 107.07063 420.04871 -515.62314 0 2586 -515.62314 -515.62314 292.61755 350.73331 107.07063 420.04871 -515.62314 0 Loop time of 0.0210831 on 1 procs for 1 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 = -515.623139201 -515.623139201 -515.623139201 Force two-norm initial, final = 0.556177 0.556177 Force max component initial, final = 0.33201 0.33201 Final line search alpha, max atom move = 2.87242e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017615 | 0.017615 | 0.017615 | 0.0 | 83.55 Neigh | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 4.59 Comm | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001862 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2586 -515.66985 -515.66985 108.40874 457.46084 -133.10759 0.87298083 -515.66985 0 2591 -515.67675 -515.67675 380.09616 827.88042 218.93295 93.475108 -515.67675 0 Loop time of 0.026938 on 1 procs for 5 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.66985084 -515.67674969 -515.67674969 Force two-norm initial, final = 0.602376 0.696638 Force max component initial, final = 0.361581 0.654316 Final line search alpha, max atom move = 1.41837e-08 9.28062e-09 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022249 | 0.022249 | 0.022249 | 0.0 | 82.59 Neigh | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 5.86 Comm | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.002259 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2591 -515.73206 -515.73206 184.08378 1034.7452 -72.429943 -410.06397 -515.73206 0 2600 -515.73426 -515.73426 145.68588 44.82173 273.16953 119.06637 -515.73426 0 Loop time of 0.0297458 on 1 procs for 9 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 = -515.732060425 -515.734263282 -515.734263282 Force two-norm initial, final = 0.902504 0.253186 Force max component initial, final = 0.817674 0.215904 Final line search alpha, max atom move = 1.76685e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023147 | 0.023147 | 0.023147 | 0.0 | 77.82 Neigh | 0.0028381 | 0.0028381 | 0.0028381 | 0.0 | 9.54 Comm | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002789 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2600 -515.78912 -515.78912 -17.585537 360.59243 -30.362126 -382.98691 -515.78912 0 2608 -515.79006 -515.79006 65.474792 7.4723783 54.435897 134.5161 -515.79006 0 Loop time of 0.0342689 on 1 procs for 8 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.78911558 -515.790064375 -515.790064375 Force two-norm initial, final = 0.4391 0.140064 Force max component initial, final = 0.302635 0.106308 Final line search alpha, max atom move = 3.27923e-07 3.48607e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025974 | 0.025974 | 0.025974 | 0.0 | 75.80 Neigh | 0.0042977 | 0.0042977 | 0.0042977 | 0.0 | 12.54 Comm | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002817 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2608 -515.83538 -515.83538 -39.906628 402.13628 -231.79631 -290.05985 -515.83538 0 2610 -515.83546 -515.83546 59.102404 39.519809 26.051466 111.73594 -515.83546 0 Loop time of 0.0213351 on 1 procs for 2 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 = -515.835381541 -515.835455366 -515.835455366 Force two-norm initial, final = 0.449937 0.156941 Force max component initial, final = 0.317741 0.0882938 Final line search alpha, max atom move = 2.81417e-07 2.48474e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017584 | 0.017584 | 0.017584 | 0.0 | 82.42 Neigh | 0.001194 | 0.001194 | 0.001194 | 0.0 | 5.60 Comm | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.00189 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2610 -515.86195 -515.86195 20.609277 446.35398 -222.59873 -161.92742 -515.86195 0 2611 -515.86195 -515.86195 20.609277 446.35398 -222.59873 -161.92742 -515.86195 0 Loop time of 0.022012 on 1 procs for 1 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.861945733 -515.861945733 -515.861945733 Force two-norm initial, final = 0.453489 0.453489 Force max component initial, final = 0.352658 0.352658 Final line search alpha, max atom move = 5.40849e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019056 | 0.019056 | 0.019056 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.002342 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2611 -515.86349 -515.86349 49.717224 811.50912 -436.31358 -226.04387 -515.86349 0 2612 -515.86349 -515.86349 49.717224 811.50912 -436.31358 -226.04387 -515.86349 0 Loop time of 0.0226672 on 1 procs for 1 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.863490086 -515.863490086 -515.863490086 Force two-norm initial, final = 0.772107 0.772107 Force max component initial, final = 0.641162 0.641162 Final line search alpha, max atom move = 1.48742e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019874 | 0.019874 | 0.019874 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.002131 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2612 -515.83637 -515.83637 142.79802 1089.8922 -624.00586 -37.492303 -515.83637 0 2613 -515.83637 -515.83637 142.79802 1089.8922 -624.00586 -37.492303 -515.83637 0 Loop time of 0.025084 on 1 procs for 1 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 = -515.836367823 -515.836367823 -515.836367823 Force two-norm initial, final = 1.00029 1.00029 Force max component initial, final = 0.861109 0.861109 Final line search alpha, max atom move = 1.1075e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021891 | 0.021891 | 0.021891 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002433 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2613 -515.77904 -515.77904 305.70753 1261.4122 -785.48692 441.19734 -515.77904 0 2614 -515.77904 -515.77904 305.70753 1261.4122 -785.48692 441.19734 -515.77904 0 Loop time of 0.022938 on 1 procs for 1 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.779036614 -515.779036614 -515.779036614 Force two-norm initial, final = 1.23129 1.23129 Force max component initial, final = 0.996624 0.996624 Final line search alpha, max atom move = 4.78452e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02006 | 0.02006 | 0.02006 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.002136 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2614 -515.69188 -515.69188 552.90639 1331.5812 -910.81319 1237.9511 -515.69188 0 2621 -515.69564 -515.69564 133.41818 328.80198 -50.092674 121.54523 -515.69564 0 Loop time of 0.0309112 on 1 procs for 7 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.69188311 -515.695635281 -515.695635281 Force two-norm initial, final = 1.64591 0.296038 Force max component initial, final = 1.05206 0.259756 Final line search alpha, max atom move = 7.16129e-08 1.86019e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025117 | 0.025117 | 0.025117 | 0.0 | 81.26 Neigh | 0.0019712 | 0.0019712 | 0.0019712 | 0.0 | 6.38 Comm | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002807 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2621 -515.5879 -515.5879 459.31036 319.42434 -124.00902 1182.5158 -515.5879 0 2637 -515.59429 -515.59429 385.59619 811.02482 81.321767 264.44198 -515.59429 0 Loop time of 0.0437012 on 1 procs for 16 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 = -515.587897889 -515.594288499 -515.594288499 Force two-norm initial, final = 1.02978 0.682973 Force max component initial, final = 0.934564 0.641223 Final line search alpha, max atom move = 1.48727e-08 9.53674e-09 Iterations, force evaluations = 16 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033092 | 0.033092 | 0.033092 | 0.0 | 75.72 Neigh | 0.0056107 | 0.0056107 | 0.0056107 | 0.0 | 12.84 Comm | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.10 Other | | 0.003482 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2637 -515.47358 -515.47358 759.37725 722.37799 47.141283 1508.6125 -515.47358 0 2638 -515.47358 -515.47358 759.37725 722.37799 47.141283 1508.6125 -515.47358 0 Loop time of 0.0189149 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.473582793 -515.473582793 -515.473582793 Force two-norm initial, final = 1.38914 1.38914 Force max component initial, final = 1.19247 1.19247 Final line search alpha, max atom move = 3.99874e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01601 | 0.01601 | 0.01601 | 0.0 | 84.64 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 4.07 Comm | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001525 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2638 -515.3355 -515.3355 1179.549 531.09682 29.518759 2978.0314 -515.3355 0 2659 -515.36832 -515.36832 358.98293 444.55774 -248.32434 880.71537 -515.36832 0 Loop time of 0.0495281 on 1 procs for 21 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 = -515.335503978 -515.36832161 -515.36832161 Force two-norm initial, final = 2.53912 0.816981 Force max component initial, final = 2.35395 0.696219 Final line search alpha, max atom move = 1.41616e-08 9.85959e-09 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035641 | 0.035641 | 0.035641 | 0.0 | 71.96 Neigh | 0.0083833 | 0.0083833 | 0.0083833 | 0.0 | 16.93 Comm | 0.0018528 | 0.0018528 | 0.0018528 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.09 Other | | 0.003607 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2659 -515.24894 -515.24894 678.97426 178.44913 -264.38503 2122.8587 -515.24894 0 2671 -515.25335 -515.25335 82.607779 122.18357 83.036887 42.602877 -515.25335 0 Loop time of 0.0385151 on 1 procs for 12 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.248942368 -515.253350573 -515.253350573 Force two-norm initial, final = 1.7224 0.178487 Force max component initial, final = 1.6793 0.0967008 Final line search alpha, max atom move = 2.08007e-07 2.01145e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028991 | 0.028991 | 0.028991 | 0.0 | 75.27 Neigh | 0.0049088 | 0.0049088 | 0.0049088 | 0.0 | 12.75 Comm | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.003242 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2671 -515.13324 -515.13324 395.08003 -184.8958 76.903788 1293.2321 -515.13324 0 2688 -515.14336 -515.14336 128.76802 150.44338 104.04534 131.81535 -515.14336 0 Loop time of 0.048703 on 1 procs for 17 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 = -515.133244498 -515.143359995 -515.143359995 Force two-norm initial, final = 1.13372 0.241765 Force max component initial, final = 1.02344 0.119112 Final line search alpha, max atom move = 1.16026e-07 1.38201e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032921 | 0.032921 | 0.032921 | 0.0 | 67.59 Neigh | 0.010367 | 0.010367 | 0.010367 | 0.0 | 21.29 Comm | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.10 Other | | 0.003541 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2688 -515.03452 -515.03452 422.78846 -106.26108 106.53276 1268.0937 -515.03452 0 2700 -515.03974 -515.03974 996.69441 1891.9501 371.47582 726.65731 -515.03974 0 2730 -515.04847 -515.04847 22.640991 -41.398299 107.22506 2.0962144 -515.04847 0 Loop time of 0.073622 on 1 procs for 42 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 = -515.034515697 -515.048469452 -515.048469452 Force two-norm initial, final = 1.05176 0.168917 Force max component initial, final = 1.00385 0.0849164 Final line search alpha, max atom move = 2.47411e-07 2.10092e-08 Iterations, force evaluations = 42 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053634 | 0.053634 | 0.053634 | 0.0 | 72.85 Neigh | 0.011912 | 0.011912 | 0.011912 | 0.0 | 16.18 Comm | 0.0025361 | 0.0025361 | 0.0025361 | 0.0 | 3.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.04 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.08 Other | | 0.005456 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2730 -514.95545 -514.95545 328.43505 -156.08723 126.69556 1014.6968 -514.95545 0 2745 -514.95926 -514.95926 44.939599 90.276717 -7.5336312 52.07571 -514.95926 0 Loop time of 0.0376921 on 1 procs for 15 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.955452422 -514.959260716 -514.959260716 Force two-norm initial, final = 0.858807 0.142287 Force max component initial, final = 0.803612 0.0715263 Final line search alpha, max atom move = 5.33328e-07 3.8147e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027256 | 0.027256 | 0.027256 | 0.0 | 72.31 Neigh | 0.0063326 | 0.0063326 | 0.0063326 | 0.0 | 16.80 Comm | 0.001354 | 0.001354 | 0.001354 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002717 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2745 -514.8829 -514.8829 356.39096 96.378403 27.689572 945.10489 -514.8829 0 2774 -514.88865 -514.88865 10.269385 35.275436 -59.721671 55.254389 -514.88865 0 Loop time of 0.0568171 on 1 procs for 29 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 = -514.882897061 -514.888650977 -514.888650977 Force two-norm initial, final = 0.78251 0.0897299 Force max component initial, final = 0.74872 0.0473281 Final line search alpha, max atom move = 1.55602e-06 7.36433e-08 Iterations, force evaluations = 29 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040107 | 0.040107 | 0.040107 | 0.0 | 70.59 Neigh | 0.010658 | 0.010658 | 0.010658 | 0.0 | 18.76 Comm | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.003982 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2774 -514.8323 -514.8323 284.39392 92.165865 -15.792934 776.80884 -514.8323 0 2791 -514.83439 -514.83439 22.078268 42.989361 59.864531 -36.619089 -514.83439 0 Loop time of 0.0470679 on 1 procs for 17 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.832304077 -514.834393315 -514.834393315 Force two-norm initial, final = 0.648301 0.120715 Force max component initial, final = 0.615622 0.047457 Final line search alpha, max atom move = 5.99561e-07 2.84534e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033504 | 0.033504 | 0.033504 | 0.0 | 71.18 Neigh | 0.008286 | 0.008286 | 0.008286 | 0.0 | 17.60 Comm | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.003548 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2791 -514.79736 -514.79736 223.94103 94.441531 99.116013 478.26553 -514.79736 0 2792 -514.79736 -514.79736 223.94103 94.441531 99.116013 478.26553 -514.79736 0 Loop time of 0.0210309 on 1 procs for 1 steps with 116 atoms 114.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.797356729 -514.797356729 -514.797356729 Force two-norm initial, final = 0.413151 0.413151 Force max component initial, final = 0.379123 0.379123 Final line search alpha, max atom move = 5.03095e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017782 | 0.017782 | 0.017782 | 0.0 | 84.55 Neigh | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 3.67 Comm | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001842 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2792 -514.77791 -514.77791 339.60298 127.16004 117.62693 774.02197 -514.77791 0 2793 -514.77791 -514.77791 339.60298 127.16004 117.62693 774.02197 -514.77791 0 Loop time of 0.0256789 on 1 procs for 1 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.777908875 -514.777908875 -514.777908875 Force two-norm initial, final = 0.654138 0.654138 Force max component initial, final = 0.61357 0.61357 Final line search alpha, max atom move = 1.5543e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021209 | 0.021209 | 0.021209 | 0.0 | 82.59 Neigh | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 4.70 Comm | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.00246 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2793 -514.77689 -514.77689 359.38025 144.48094 107.1344 826.5254 -514.77689 0 2794 -514.77689 -514.77689 359.38025 144.48094 107.1344 826.5254 -514.77689 0 Loop time of 0.0208468 on 1 procs for 1 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 = -514.776894557 -514.776894557 -514.776894557 Force two-norm initial, final = 0.695955 0.695955 Force max component initial, final = 0.655189 0.655189 Final line search alpha, max atom move = 1.45557e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017616 | 0.017616 | 0.017616 | 0.0 | 84.50 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 3.74 Comm | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001811 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2794 -514.79442 -514.79442 279.56852 146.05749 67.105396 625.54268 -514.79442 0 2795 -514.79442 -514.79442 279.56852 146.05749 67.105396 625.54268 -514.79442 0 Loop time of 0.0217531 on 1 procs for 1 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.794418471 -514.794418471 -514.794418471 Force two-norm initial, final = 0.530445 0.530445 Force max component initial, final = 0.49587 0.49587 Final line search alpha, max atom move = 3.84647e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017902 | 0.017902 | 0.017902 | 0.0 | 82.30 Neigh | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 5.47 Comm | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001969 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2795 -514.82977 -514.82977 103.08477 125.66792 5.8584531 177.72793 -514.82977 0 2796 -514.82977 -514.82977 103.08477 125.66792 5.8584531 177.72793 -514.82977 0 Loop time of 0.01546 on 1 procs for 1 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.829773501 -514.829773501 -514.829773501 Force two-norm initial, final = 0.199663 0.199663 Force max component initial, final = 0.140886 0.140886 Final line search alpha, max atom move = 2.70766e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013053 | 0.013053 | 0.013053 | 0.0 | 84.43 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 4.92 Comm | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001163 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2796 -514.88143 -514.88143 -156.6834 84.998621 -62.494574 -492.55425 -514.88143 0 2798 -514.88149 -514.88149 166.44889 187.45018 155.06351 156.83299 -514.88149 0 Loop time of 0.02583 on 1 procs for 2 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.881430132 -514.881493823 -514.881493823 Force two-norm initial, final = 0.458434 0.320463 Force max component initial, final = 0.390449 0.14856 Final line search alpha, max atom move = 1.06179e-07 1.57739e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021754 | 0.021754 | 0.021754 | 0.0 | 84.22 Neigh | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 3.58 Comm | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.00237 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2798 -514.94702 -514.94702 -147.68418 155.65471 90.739476 -689.44672 -514.94702 0 2800 -514.9473 -514.9473 148.95791 15.842061 29.62643 401.40525 -514.9473 0 2807 -514.95269 -514.95269 143.76023 214.24185 238.89729 -21.858453 -514.95269 0 Loop time of 0.0313749 on 1 procs for 9 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.947024757 -514.952687717 -514.952687717 Force two-norm initial, final = 0.71194 0.284967 Force max component initial, final = 0.546425 0.189296 Final line search alpha, max atom move = 1.06252e-07 2.01131e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022324 | 0.022324 | 0.022324 | 0.0 | 71.15 Neigh | 0.0055411 | 0.0055411 | 0.0055411 | 0.0 | 17.66 Comm | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 3.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.11 Other | | 0.00231 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2807 -515.03394 -515.03394 -186.18685 274.85725 190.68189 -1024.0997 -515.03394 0 2809 -515.03431 -515.03431 209.44274 204.82361 188.21643 235.28819 -515.03431 0 Loop time of 0.022326 on 1 procs for 2 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.033942319 -515.034306097 -515.034306097 Force two-norm initial, final = 0.917455 0.442545 Force max component initial, final = 0.811416 0.18646 Final line search alpha, max atom move = 4.58736e-08 8.55361e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018818 | 0.018818 | 0.018818 | 0.0 | 84.29 Neigh | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 3.55 Comm | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.13 Other | | 0.00199 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2809 -515.12069 -515.12069 -98.874792 364.02703 156.78468 -817.43608 -515.12069 0 2821 -515.14095 -515.14095 771.20994 235.96148 1286.0306 791.6377 -515.14095 0 Loop time of 0.04251 on 1 procs for 12 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.12069397 -515.140952419 -515.140952419 Force two-norm initial, final = 0.933282 1.21388 Force max component initial, final = 0.64752 1.01836 Final line search alpha, max atom move = 7.53128e-09 7.66954e-09 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030416 | 0.030416 | 0.030416 | 0.0 | 71.55 Neigh | 0.0071282 | 0.0071282 | 0.0071282 | 0.0 | 16.77 Comm | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.07 Other | | 0.003403 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2821 -515.24362 -515.24362 447.96077 495.89975 1276.392 -428.40945 -515.24362 0 2835 -515.25107 -515.25107 423.6934 375.0632 179.49022 716.52678 -515.25107 0 Loop time of 0.0495882 on 1 procs for 14 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 = -515.24362423 -515.251066749 -515.251066749 Force two-norm initial, final = 1.1798 0.662203 Force max component initial, final = 1.01023 0.567316 Final line search alpha, max atom move = 1.68103e-08 9.53674e-09 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032224 | 0.032224 | 0.032224 | 0.0 | 64.98 Neigh | 0.011769 | 0.011769 | 0.011769 | 0.0 | 23.73 Comm | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003665 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2835 -515.35824 -515.35824 62.197361 605.72581 177.16706 -596.30079 -515.35824 0 2843 -515.36342 -515.36342 167.65119 217.5891 241.98154 43.382919 -515.36342 0 Loop time of 0.032567 on 1 procs for 8 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.358239942 -515.363424169 -515.363424169 Force two-norm initial, final = 0.768044 0.313826 Force max component initial, final = 0.479342 0.191478 Final line search alpha, max atom move = 6.65582e-08 1.27444e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0255 | 0.0255 | 0.0255 | 0.0 | 78.30 Neigh | 0.0031819 | 0.0031819 | 0.0031819 | 0.0 | 9.77 Comm | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002779 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2843 -515.47018 -515.47018 -239.62773 356.15837 242.07436 -1317.1159 -515.47018 0 2845 -515.47058 -515.47058 259.76359 274.62837 247.68916 256.97324 -515.47058 0 Loop time of 0.0266371 on 1 procs for 2 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 = -515.470175525 -515.470576268 -515.470576268 Force two-norm initial, final = 1.15835 0.516767 Force max component initial, final = 1.04212 0.217194 Final line search alpha, max atom move = 3.56283e-08 7.73824e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02268 | 0.02268 | 0.02268 | 0.0 | 85.15 Neigh | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 2.95 Comm | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002371 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2845 -515.56554 -515.56554 -151.11974 299.07842 253.85945 -1006.2971 -515.56554 0 2853 -515.58682 -515.58682 285.64923 131.28603 173.59839 552.06327 -515.58682 0 Loop time of 0.0384021 on 1 procs for 8 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 = -515.565537585 -515.58682345 -515.58682345 Force two-norm initial, final = 1.07811 0.5767 Force max component initial, final = 0.79596 0.436741 Final line search alpha, max atom move = 3.57575e-08 1.56168e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030276 | 0.030276 | 0.030276 | 0.0 | 78.84 Neigh | 0.0033708 | 0.0033708 | 0.0033708 | 0.0 | 8.78 Comm | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.10 Other | | 0.003405 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2853 -515.68132 -515.68132 -139.41023 71.958771 208.94092 -699.13037 -515.68132 0 2866 -515.71358 -515.71358 -49.366928 454.53725 -587.42219 -15.215837 -515.71358 0 Loop time of 0.036402 on 1 procs for 13 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 = -515.681315237 -515.713581764 -515.713581764 Force two-norm initial, final = 0.752182 0.637793 Force max component initial, final = 0.552727 0.464108 Final line search alpha, max atom move = 2.90125e-08 1.34649e-08 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02816 | 0.02816 | 0.02816 | 0.0 | 77.36 Neigh | 0.0040197 | 0.0040197 | 0.0040197 | 0.0 | 11.04 Comm | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002958 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2866 -515.80117 -515.80117 -426.80541 340.00543 -499.60507 -1120.8166 -515.80117 0 2874 -515.80878 -515.80878 213.14754 84.587715 -72.619425 627.47433 -515.80878 0 Loop time of 0.0415061 on 1 procs for 8 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.801173351 -515.808777773 -515.808777773 Force two-norm initial, final = 1.10114 0.547508 Force max component initial, final = 0.885787 0.495976 Final line search alpha, max atom move = 3.84564e-08 1.90735e-08 Iterations, force evaluations = 8 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02968 | 0.02968 | 0.02968 | 0.0 | 71.51 Neigh | 0.0070248 | 0.0070248 | 0.0070248 | 0.0 | 16.92 Comm | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.003292 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2874 -515.87437 -515.87437 -78.936578 -114.22222 63.025952 -185.61346 -515.87437 0 2880 -515.88279 -515.88279 299.69588 211.60551 611.64436 75.837762 -515.88279 0 Loop time of 0.0308881 on 1 procs for 6 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.874370637 -515.882785341 -515.882785341 Force two-norm initial, final = 0.355152 0.577198 Force max component initial, final = 0.146626 0.483131 Final line search alpha, max atom move = 1.97395e-08 9.53674e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026207 | 0.026207 | 0.026207 | 0.0 | 84.85 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 2.55 Comm | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002944 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2880 -515.92119 -515.92119 110.65955 -85.21508 798.1301 -380.93637 -515.92119 0 2900 -515.94182 -515.94182 -1003.1515 -2247.4195 733.7024 -1495.7374 -515.94182 0 2912 -515.94776 -515.94776 122.03423 395.82326 -19.336844 -10.383727 -515.94776 0 Loop time of 0.0616789 on 1 procs for 32 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.92118752 -515.947755525 -515.947755525 Force two-norm initial, final = 0.741246 0.354723 Force max component initial, final = 0.630296 0.312611 Final line search alpha, max atom move = 7.27544e-08 2.27438e-08 Iterations, force evaluations = 32 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044554 | 0.044554 | 0.044554 | 0.0 | 72.24 Neigh | 0.010031 | 0.010031 | 0.010031 | 0.0 | 16.26 Comm | 0.0021715 | 0.0021715 | 0.0021715 | 0.0 | 3.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.004842 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2912 -515.95444 -515.95444 46.16934 -2.3128803 218.95685 -78.135946 -515.95444 0 2913 -515.95444 -515.95444 46.16934 -2.3128803 218.95685 -78.135946 -515.95444 0 Loop time of 0.0224311 on 1 procs for 1 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 = -515.954441844 -515.954441844 -515.954441844 Force two-norm initial, final = 0.253268 0.253268 Force max component initial, final = 0.172887 0.172887 Final line search alpha, max atom move = 1.10323e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019509 | 0.019509 | 0.019509 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.002249 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2913 -515.92941 -515.92941 71.981016 -461.85389 499.54299 178.25395 -515.92941 0 2924 -515.93171 -515.93171 -43.08011 -401.41835 396.78045 -124.60243 -515.93171 0 Loop time of 0.0380719 on 1 procs for 11 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 = -515.929410695 -515.931714683 -515.931714683 Force two-norm initial, final = 0.575323 0.462854 Force max component initial, final = 0.394436 0.316995 Final line search alpha, max atom move = 2.97553e-08 9.43229e-09 Iterations, force evaluations = 11 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031019 | 0.031019 | 0.031019 | 0.0 | 81.48 Neigh | 0.0024042 | 0.0024042 | 0.0024042 | 0.0 | 6.31 Comm | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.12 Other | | 0.003416 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2924 -515.87428 -515.87428 175.59167 -340.26505 402.26421 464.77586 -515.87428 0 2925 -515.87428 -515.87428 175.59167 -340.26505 402.26421 464.77586 -515.87428 0 Loop time of 0.0232131 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.874280953 -515.874280953 -515.874280953 Force two-norm initial, final = 0.581531 0.581531 Force max component initial, final = 0.367006 0.367006 Final line search alpha, max atom move = 2.59852e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019336 | 0.019336 | 0.019336 | 0.0 | 83.30 Neigh | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 4.05 Comm | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.002194 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2925 -515.81283 -515.81283 332.76118 -804.07225 697.83764 1104.5182 -515.81283 0 2936 -515.81795 -515.81795 259.73031 214.29818 381.40626 183.48649 -515.81795 0 Loop time of 0.0393901 on 1 procs for 11 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.812830241 -515.817949666 -515.817949666 Force two-norm initial, final = 1.25695 0.386934 Force max component initial, final = 0.872173 0.30114 Final line search alpha, max atom move = 7.2741e-08 2.19052e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030911 | 0.030911 | 0.030911 | 0.0 | 78.47 Neigh | 0.0035799 | 0.0035799 | 0.0035799 | 0.0 | 9.09 Comm | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.10 Other | | 0.00356 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2936 -515.74563 -515.74563 494.43221 -170.06527 688.45736 964.90455 -515.74563 0 2937 -515.74563 -515.74563 494.43221 -170.06527 688.45736 964.90455 -515.74563 0 Loop time of 0.0199168 on 1 procs for 1 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 = -515.74563283 -515.74563283 -515.74563283 Force two-norm initial, final = 0.978631 0.978631 Force max component initial, final = 0.761996 0.761996 Final line search alpha, max atom move = 1.25155e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016361 | 0.016361 | 0.016361 | 0.0 | 82.15 Neigh | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 5.92 Comm | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.00174 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2937 -515.66729 -515.66729 791.11799 -471.67023 1006.4888 1838.5354 -515.66729 0 2944 -515.67486 -515.67486 157.62308 -79.733704 515.16673 37.436201 -515.67486 0 Loop time of 0.0248151 on 1 procs for 7 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.667290683 -515.674863771 -515.674863771 Force two-norm initial, final = 1.76037 0.484595 Force max component initial, final = 1.45191 0.406967 Final line search alpha, max atom move = 4.78145e-08 1.94589e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020428 | 0.020428 | 0.020428 | 0.0 | 82.32 Neigh | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 6.24 Comm | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.002033 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2944 -515.60649 -515.60649 472.58023 -236.05482 782.18378 871.61175 -515.60649 0 2946 -515.6065 -515.6065 379.87065 -273.45757 670.32998 742.73954 -515.6065 0 Loop time of 0.0235178 on 1 procs for 2 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.606489141 -515.60650202 -515.60650202 Force two-norm initial, final = 0.979072 0.859775 Force max component initial, final = 0.688624 0.586819 Final line search alpha, max atom move = 1.62516e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019135 | 0.019135 | 0.019135 | 0.0 | 81.37 Neigh | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 6.85 Comm | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.001994 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2946 -515.54628 -515.54628 678.34032 -373.10473 897.24702 1510.8787 -515.54628 0 2960 -515.55936 -515.55936 112.02877 186.78058 118.28674 31.018973 -515.55936 0 Loop time of 0.0366828 on 1 procs for 14 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 = -515.546279945 -515.559359082 -515.559359082 Force two-norm initial, final = 1.4693 0.232623 Force max component initial, final = 1.19374 0.147684 Final line search alpha, max atom move = 1.7156e-07 2.53366e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027647 | 0.027647 | 0.027647 | 0.0 | 75.37 Neigh | 0.004787 | 0.004787 | 0.004787 | 0.0 | 13.05 Comm | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002952 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2960 -515.516 -515.516 351.1219 122.79168 274.04642 656.52759 -515.516 0 2961 -515.516 -515.516 351.1219 122.79168 274.04642 656.52759 -515.516 0 Loop time of 0.02016 on 1 procs for 1 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 = -515.51600039 -515.51600039 -515.51600039 Force two-norm initial, final = 0.621229 0.621229 Force max component initial, final = 0.518942 0.518942 Final line search alpha, max atom move = 1.83773e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016588 | 0.016588 | 0.016588 | 0.0 | 82.28 Neigh | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 6.12 Comm | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001705 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2961 -515.48595 -515.48595 522.58383 71.939478 371.36885 1124.4431 -515.48595 0 2974 -515.4923 -515.4923 403.0016 -87.664575 487.94229 808.7271 -515.4923 0 Loop time of 0.0460949 on 1 procs for 13 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 = -515.485949728 -515.492301614 -515.492301614 Force two-norm initial, final = 0.992635 0.771639 Force max component initial, final = 0.888799 0.639257 Final line search alpha, max atom move = 1.49185e-08 9.53674e-09 Iterations, force evaluations = 13 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033559 | 0.033559 | 0.033559 | 0.0 | 72.80 Neigh | 0.0071046 | 0.0071046 | 0.0071046 | 0.0 | 15.41 Comm | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.13 Other | | 0.003758 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2974 -515.47779 -515.47779 513.44682 -100.89843 526.9258 1114.3131 -515.47779 0 2975 -515.47779 -515.47779 513.44682 -100.89843 526.9258 1114.3131 -515.47779 0 Loop time of 0.022644 on 1 procs for 1 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 = -515.477788406 -515.477788406 -515.477788406 Force two-norm initial, final = 1.00039 1.00039 Force max component initial, final = 0.880908 0.880908 Final line search alpha, max atom move = 1.0826e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01883 | 0.01883 | 0.01883 | 0.0 | 83.16 Neigh | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 4.45 Comm | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002078 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2975 -515.47767 -515.47767 563.55447 -69.92335 512.11398 1248.4728 -515.47767 0 2995 -515.48295 -515.48295 142.61995 136.17297 108.3392 183.34769 -515.48295 0 Loop time of 0.05112 on 1 procs for 20 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.477670192 -515.482954714 -515.482954714 Force two-norm initial, final = 1.08812 0.266519 Force max component initial, final = 0.986966 0.144938 Final line search alpha, max atom move = 1.06117e-07 1.53804e-08 Iterations, force evaluations = 20 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037009 | 0.037009 | 0.037009 | 0.0 | 72.40 Neigh | 0.0080082 | 0.0080082 | 0.0080082 | 0.0 | 15.67 Comm | 0.0018725 | 0.0018725 | 0.0018725 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.09 Other | | 0.004186 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2995 -515.49652 -515.49652 137.50269 201.92796 45.656758 164.92335 -515.49652 0 2996 -515.49652 -515.49652 137.50269 201.92796 45.656758 164.92335 -515.49652 0 Loop time of 0.0176861 on 1 procs for 1 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.496518459 -515.496518459 -515.496518459 Force two-norm initial, final = 0.300317 0.300317 Force max component initial, final = 0.159685 0.159685 Final line search alpha, max atom move = 1.19445e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015577 | 0.015577 | 0.015577 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001571 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2996 -515.52304 -515.52304 64.37235 279.04684 -68.118325 -17.811463 -515.52304 0 3000 -515.52525 -515.52525 195.99827 491.33941 170.20271 -73.547297 -515.52525 0 3001 -515.52525 -515.52525 195.99827 491.33941 170.20271 -73.547297 -515.52525 0 Loop time of 0.0199699 on 1 procs for 5 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 = -515.523036866 -515.525254639 -515.525254639 Force two-norm initial, final = 0.369353 0.425346 Force max component initial, final = 0.22067 0.388548 Final line search alpha, max atom move = 4.90682e-08 1.90653e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016174 | 0.016174 | 0.016174 | 0.0 | 80.99 Neigh | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 7.99 Comm | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 3.15 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.14 Other | | 0.001528 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3001 -515.56521 -515.56521 50.225171 575.34376 1.0092896 -425.67753 -515.56521 0 3006 -515.56628 -515.56628 367.17635 321.25919 891.14504 -110.87517 -515.56628 0 Loop time of 0.023226 on 1 procs for 5 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.565208083 -515.566277002 -515.566277002 Force two-norm initial, final = 0.584887 0.757623 Force max component initial, final = 0.454931 0.704737 Final line search alpha, max atom move = 1.42466e-08 1.00401e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019595 | 0.019595 | 0.019595 | 0.0 | 84.37 Neigh | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 4.13 Comm | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.13 Other | | 0.001948 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3006 -515.61698 -515.61698 178.14028 442.62884 679.95441 -588.16242 -515.61698 0 3009 -515.61702 -515.61702 116.89855 334.61745 540.54935 -524.47116 -515.61702 0 Loop time of 0.028089 on 1 procs for 3 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 = -515.616975433 -515.617015873 -515.617015873 Force two-norm initial, final = 0.811594 0.674899 Force max component initial, final = 0.537536 0.427325 Final line search alpha, max atom move = 2.23173e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021938 | 0.021938 | 0.021938 | 0.0 | 78.10 Neigh | 0.00296 | 0.00296 | 0.00296 | 0.0 | 10.54 Comm | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.11 Other | | 0.002247 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3009 -515.67269 -515.67269 -74.55258 520.84826 312.10774 -1056.6137 -515.67269 0 3011 -515.67301 -515.67301 87.122531 44.407521 24.556796 192.40327 -515.67301 0 Loop time of 0.0231891 on 1 procs for 2 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.672687744 -515.673006293 -515.673006293 Force two-norm initial, final = 1.02086 0.371137 Force max component initial, final = 0.83533 0.152166 Final line search alpha, max atom move = 5.46132e-08 8.31028e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019622 | 0.019622 | 0.019622 | 0.0 | 84.62 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 3.35 Comm | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.12 Other | | 0.002063 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3011 -515.72763 -515.72763 -79.606794 299.80046 -201.01787 -337.60298 -515.72763 0 3013 -515.72808 -515.72808 344.98877 -119.54769 412.38884 742.12517 -515.72808 0 Loop time of 0.0222909 on 1 procs for 2 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 = -515.727633191 -515.728083279 -515.728083279 Force two-norm initial, final = 0.628208 0.833439 Force max component initial, final = 0.266873 0.586705 Final line search alpha, max atom move = 1.49955e-08 8.79792e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019022 | 0.019022 | 0.019022 | 0.0 | 85.33 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 3.50 Comm | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.00182 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3013 -515.77479 -515.77479 221.02338 182.4627 205.70161 274.90583 -515.77479 0 3015 -515.77482 -515.77482 112.96431 81.554897 100.87071 156.46733 -515.77482 0 Loop time of 0.0250599 on 1 procs for 2 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 = -515.774788692 -515.774821316 -515.774821316 Force two-norm initial, final = 0.686879 0.633606 Force max component initial, final = 0.217257 0.215348 Final line search alpha, max atom move = 1.92802e-08 4.15195e-09 Iterations, force evaluations = 2 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020539 | 0.020539 | 0.020539 | 0.0 | 81.96 Neigh | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 6.22 Comm | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002131 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3015 -515.80654 -515.80654 45.879756 400.76814 -80.915505 -182.21336 -515.80654 0 3027 -515.82762 -515.82762 168.8587 620.76057 123.60972 -237.79417 -515.82762 0 Loop time of 0.0450099 on 1 procs for 12 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 = -515.806538991 -515.827617271 -515.827617271 Force two-norm initial, final = 0.781756 0.561133 Force max component initial, final = 0.316745 0.490497 Final line search alpha, max atom move = 3.88861e-08 1.90735e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033895 | 0.033895 | 0.033895 | 0.0 | 75.31 Neigh | 0.0057492 | 0.0057492 | 0.0057492 | 0.0 | 12.77 Comm | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.09 Other | | 0.003775 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3027 -515.84039 -515.84039 162.21257 965.84924 -64.406982 -414.80454 -515.84039 0 3028 -515.84039 -515.84039 162.21257 965.84924 -64.406982 -414.80454 -515.84039 0 Loop time of 0.0194039 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.840392853 -515.840392853 -515.840392853 Force two-norm initial, final = 0.854531 0.854531 Force max component initial, final = 0.763132 0.763132 Final line search alpha, max atom move = 1.24968e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017197 | 0.017197 | 0.017197 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.16 Other | | 0.00163 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3028 -515.82551 -515.82551 216.31884 1225.0928 -230.89676 -345.23955 -515.82551 0 3029 -515.82551 -515.82551 216.31884 1225.0928 -230.89676 -345.23955 -515.82551 0 Loop time of 0.0229709 on 1 procs for 1 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 = -515.825508524 -515.825508524 -515.825508524 Force two-norm initial, final = 1.03467 1.03467 Force max component initial, final = 0.967964 0.967964 Final line search alpha, max atom move = 9.85237e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020146 | 0.020146 | 0.020146 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.00215 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3029 -515.78099 -515.78099 337.0882 1375.3227 -374.13683 10.078703 -515.78099 0 3030 -515.78099 -515.78099 337.0882 1375.3227 -374.13683 10.078703 -515.78099 0 Loop time of 0.0183492 on 1 procs for 1 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.780987045 -515.780987045 -515.780987045 Force two-norm initial, final = 1.13324 1.13324 Force max component initial, final = 1.08666 1.08666 Final line search alpha, max atom move = 8.77617e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016304 | 0.016304 | 0.016304 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001523 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3030 -515.70687 -515.70687 539.45967 1422.2587 -482.57748 678.69783 -515.70687 0 3031 -515.70687 -515.70687 539.45967 1422.2587 -482.57748 678.69783 -515.70687 0 Loop time of 0.0193539 on 1 procs for 1 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 = -515.706866663 -515.706866663 -515.706866663 Force two-norm initial, final = 1.33141 1.33141 Force max component initial, final = 1.12375 1.12375 Final line search alpha, max atom move = 4.24328e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017079 | 0.017079 | 0.017079 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001713 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3031 -515.60505 -515.60505 836.93617 1385.5231 -548.78146 1674.0668 -515.60505 0 3032 -515.60505 -515.60505 836.93617 1385.5231 -548.78146 1674.0668 -515.60505 0 Loop time of 0.0216012 on 1 procs for 1 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 = -515.605053427 -515.605053427 -515.605053427 Force two-norm initial, final = 1.8608 1.8608 Force max component initial, final = 1.32271 1.32271 Final line search alpha, max atom move = 3.60501e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018216 | 0.018216 | 0.018216 | 0.0 | 84.33 Neigh | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 3.74 Comm | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.12 Other | | 0.001909 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3032 -515.47885 -515.47885 1224.8619 1269.2891 -577.34199 2982.6386 -515.47885 0 3046 -515.50835 -515.50835 486.91046 -197.35025 725.82595 932.25568 -515.50835 0 Loop time of 0.034586 on 1 procs for 14 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.47884716 -515.508347621 -515.508347621 Force two-norm initial, final = 2.77213 0.951326 Force max component initial, final = 2.35663 0.736555 Final line search alpha, max atom move = 1.41872e-08 1.04497e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025956 | 0.025956 | 0.025956 | 0.0 | 75.05 Neigh | 0.0048683 | 0.0048683 | 0.0048683 | 0.0 | 14.08 Comm | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.10 Other | | 0.00256 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3046 -515.38823 -515.38823 857.07402 -371.42845 728.71418 2213.9363 -515.38823 0 3060 -515.39631 -515.39631 212.56758 317.49629 110.93268 209.27376 -515.39631 0 Loop time of 0.0352349 on 1 procs for 14 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.388232305 -515.396311915 -515.396311915 Force two-norm initial, final = 1.90391 0.350124 Force max component initial, final = 1.75032 0.251255 Final line search alpha, max atom move = 5.91565e-08 1.48634e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026738 | 0.026738 | 0.026738 | 0.0 | 75.89 Neigh | 0.004534 | 0.004534 | 0.004534 | 0.0 | 12.87 Comm | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002715 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3060 -515.27498 -515.27498 556.33004 58.316173 112.38038 1498.2936 -515.27498 0 3069 -515.28325 -515.28325 592.9166 337.11461 735.89357 705.74162 -515.28325 0 Loop time of 0.0313761 on 1 procs for 9 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.274980846 -515.283251867 -515.283251867 Force two-norm initial, final = 1.27979 0.868044 Force max component initial, final = 1.18514 0.582233 Final line search alpha, max atom move = 1.58687e-08 9.23927e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022547 | 0.022547 | 0.022547 | 0.0 | 71.86 Neigh | 0.0052812 | 0.0052812 | 0.0052812 | 0.0 | 16.83 Comm | 0.001164 | 0.001164 | 0.001164 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002357 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3069 -515.16364 -515.16364 911.7341 28.741065 735.97593 1970.4853 -515.16364 0 3081 -515.17374 -515.17374 139.83345 192.63257 145.42168 81.446098 -515.17374 0 Loop time of 0.0349152 on 1 procs for 12 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 = -515.163639138 -515.173737384 -515.173737384 Force two-norm initial, final = 1.73773 0.294651 Force max component initial, final = 1.55875 0.1525 Final line search alpha, max atom move = 1.3495e-07 2.05798e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025907 | 0.025907 | 0.025907 | 0.0 | 74.20 Neigh | 0.0050395 | 0.0050395 | 0.0050395 | 0.0 | 14.43 Comm | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002722 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3081 -515.06145 -515.06145 439.72881 -88.070088 143.24707 1264.0095 -515.06145 0 3100 -515.07388 -515.07388 15.301343 20.63021 1.7297422 23.544076 -515.07388 0 Loop time of 0.052273 on 1 procs for 19 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 = -515.061447508 -515.073879153 -515.073879153 Force two-norm initial, final = 1.13072 0.164504 Force max component initial, final = 1.00043 0.0424737 Final line search alpha, max atom move = 2.5588e-07 1.08682e-08 Iterations, force evaluations = 19 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035336 | 0.035336 | 0.035336 | 0.0 | 67.60 Neigh | 0.011194 | 0.011194 | 0.011194 | 0.0 | 21.41 Comm | 0.0019648 | 0.0019648 | 0.0019648 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.07 Other | | 0.003742 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3100 -514.97759 -514.97759 309.43535 -134.17382 2.0982982 1060.3816 -514.97759 0 3128 -514.99039 -514.99039 31.349027 276.58592 -281.44117 98.902337 -514.99039 0 Loop time of 0.0618219 on 1 procs for 28 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 = -514.97758824 -514.990385716 -514.990385716 Force two-norm initial, final = 0.895308 0.391743 Force max component initial, final = 0.839596 0.222879 Final line search alpha, max atom move = 5.26395e-08 1.17322e-08 Iterations, force evaluations = 28 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041545 | 0.041545 | 0.041545 | 0.0 | 67.20 Neigh | 0.013617 | 0.013617 | 0.013617 | 0.0 | 22.03 Comm | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.09 Other | | 0.004253 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 33 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3128 -514.91444 -514.91444 318.87316 255.34403 -271.22207 972.49752 -514.91444 0 3171 -514.92557 -514.92557 27.654204 34.423535 21.537018 27.002059 -514.92557 0 Loop time of 0.0896921 on 1 procs for 43 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 = -514.914435889 -514.925573677 -514.925573677 Force two-norm initial, final = 0.851869 0.0666613 Force max component initial, final = 0.770291 0.0272725 Final line search alpha, max atom move = 2.79747e-06 7.62939e-08 Iterations, force evaluations = 43 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062377 | 0.062377 | 0.062377 | 0.0 | 69.55 Neigh | 0.016952 | 0.016952 | 0.016952 | 0.0 | 18.90 Comm | 0.0033054 | 0.0033054 | 0.0033054 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.08 Other | | 0.006985 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3171 -514.86985 -514.86985 277.18839 64.849706 39.759545 726.95593 -514.86985 0 3172 -514.86985 -514.86985 277.18839 64.849706 39.759545 726.95593 -514.86985 0 Loop time of 0.0244558 on 1 procs for 1 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 = -514.869854494 -514.869854494 -514.869854494 Force two-norm initial, final = 0.613323 0.613323 Force max component initial, final = 0.576014 0.576014 Final line search alpha, max atom move = 3.31129e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020225 | 0.020225 | 0.020225 | 0.0 | 82.70 Neigh | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 4.68 Comm | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.002302 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3172 -514.83096 -514.83096 464.67035 91.19354 56.368184 1246.4493 -514.83096 0 3173 -514.83096 -514.83096 464.67035 91.19354 56.368184 1246.4493 -514.83096 0 Loop time of 0.0221472 on 1 procs for 1 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.830962547 -514.830962547 -514.830962547 Force two-norm initial, final = 1.04521 1.04521 Force max component initial, final = 0.987642 0.987642 Final line search alpha, max atom move = 9.65607e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018799 | 0.018799 | 0.018799 | 0.0 | 84.88 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 3.47 Comm | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001894 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3173 -514.81066 -514.81066 573.64409 109.83114 62.839615 1548.2615 -514.81066 0 3194 -514.8185 -514.8185 76.803191 190.29826 110.19867 -70.087357 -514.8185 0 Loop time of 0.0560119 on 1 procs for 21 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 = -514.810656872 -514.818498889 -514.818498889 Force two-norm initial, final = 1.2948 0.196996 Force max component initial, final = 1.22679 0.150867 Final line search alpha, max atom move = 1.71794e-07 2.5918e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038057 | 0.038057 | 0.038057 | 0.0 | 67.94 Neigh | 0.011562 | 0.011562 | 0.011562 | 0.0 | 20.64 Comm | 0.0021296 | 0.0021296 | 0.0021296 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.07 Other | | 0.004223 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3194 -514.81792 -514.81792 98.890866 207.87015 100.02808 -11.225629 -514.81792 0 3195 -514.81792 -514.81792 98.890866 207.87015 100.02808 -11.225629 -514.81792 0 Loop time of 0.0199449 on 1 procs for 1 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 = -514.817918989 -514.817918989 -514.817918989 Force two-norm initial, final = 0.196706 0.196706 Force max component initial, final = 0.164794 0.164794 Final line search alpha, max atom move = 2.31483e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017505 | 0.017505 | 0.017505 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001848 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19523 ave 19523 max 19523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19523 Ave neighs/atom = 168.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3195 -514.83453 -514.83453 34.853614 218.52658 71.036152 -185.00189 -514.83453 0 3196 -514.83453 -514.83453 34.853614 218.52658 71.036152 -185.00189 -514.83453 0 Loop time of 0.0228362 on 1 procs for 1 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 = -514.834525959 -514.834525959 -514.834525959 Force two-norm initial, final = 0.256475 0.256475 Force max component initial, final = 0.173242 0.173242 Final line search alpha, max atom move = 1.10097e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018934 | 0.018934 | 0.018934 | 0.0 | 82.91 Neigh | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 5.23 Comm | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.001998 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3196 -514.86771 -514.86771 -113.62656 214.53682 29.7906 -585.20711 -514.86771 0 3198 -514.86779 -514.86779 133.53735 138.81761 107.60268 154.19176 -514.86779 0 Loop time of 0.019773 on 1 procs for 2 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.867707481 -514.867785492 -514.867785492 Force two-norm initial, final = 0.535325 0.274863 Force max component initial, final = 0.463937 0.122252 Final line search alpha, max atom move = 1.25837e-07 1.53838e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016475 | 0.016475 | 0.016475 | 0.0 | 83.32 Neigh | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 4.88 Comm | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001706 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3198 -514.91635 -514.91635 -92.639335 115.69361 63.322893 -456.9345 -514.91635 0 3200 -514.91659 -514.91659 89.334283 -77.634873 -46.844976 392.4827 -514.91659 0 3206 -514.92064 -514.92064 308.74791 441.54342 641.5752 -156.87489 -514.92064 0 Loop time of 0.0260189 on 1 procs for 8 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 = -514.916351907 -514.920638145 -514.920638145 Force two-norm initial, final = 0.522571 0.642298 Force max component initial, final = 0.362193 0.508481 Final line search alpha, max atom move = 2.36609e-08 1.20311e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020749 | 0.020749 | 0.020749 | 0.0 | 79.74 Neigh | 0.0023437 | 0.0023437 | 0.0023437 | 0.0 | 9.01 Comm | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 3.24 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.05 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.12 Other | | 0.002043 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3206 -514.98663 -514.98663 23.256361 437.25058 605.0709 -972.5524 -514.98663 0 3219 -514.9912 -514.9912 50.059319 73.623186 -42.837345 119.39211 -514.9912 0 Loop time of 0.0374808 on 1 procs for 13 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 = -514.986632284 -514.99119634 -514.99119634 Force two-norm initial, final = 1.01062 0.205562 Force max component initial, final = 0.770631 0.0946272 Final line search alpha, max atom move = 2.01565e-07 1.90735e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028762 | 0.028762 | 0.028762 | 0.0 | 76.74 Neigh | 0.0042937 | 0.0042937 | 0.0042937 | 0.0 | 11.46 Comm | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.10 Other | | 0.003126 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3219 -515.07543 -515.07543 -253.84997 174.2559 -64.794974 -871.01085 -515.07543 0 3222 -515.07562 -515.07562 78.707092 124.92942 73.945925 37.245932 -515.07562 0 Loop time of 0.0190179 on 1 procs for 3 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.075426936 -515.075622889 -515.075622889 Force two-norm initial, final = 0.725137 0.205199 Force max component initial, final = 0.690015 0.0989399 Final line search alpha, max atom move = 1.92779e-07 1.90735e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016158 | 0.016158 | 0.016158 | 0.0 | 84.96 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 4.03 Comm | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.17 Other | | 0.001511 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3222 -515.16464 -515.16464 -213.35746 311.0251 60.671184 -1011.7686 -515.16464 0 3224 -515.165 -515.165 261.69502 249.47411 211.92921 323.68174 -515.165 0 Loop time of 0.027931 on 1 procs for 2 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 = -515.164636426 -515.165001475 -515.165001475 Force two-norm initial, final = 0.936083 0.550644 Force max component initial, final = 0.801367 0.256412 Final line search alpha, max atom move = 3.44791e-08 8.84086e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023495 | 0.023495 | 0.023495 | 0.0 | 84.12 Neigh | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 3.57 Comm | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.11 Other | | 0.002555 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3224 -515.25337 -515.25337 -19.257926 473.81839 205.33556 -736.92773 -515.25337 0 3231 -515.27236 -515.27236 303.61454 199.8199 386.20879 324.81493 -515.27236 0 Loop time of 0.027046 on 1 procs for 7 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.253373863 -515.272357992 -515.272357992 Force two-norm initial, final = 0.981865 0.531125 Force max component initial, final = 0.583516 0.305724 Final line search alpha, max atom move = 3.38839e-08 1.03591e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023032 | 0.023032 | 0.023032 | 0.0 | 85.16 Neigh | 0.001003 | 0.001003 | 0.001003 | 0.0 | 3.71 Comm | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002211 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3231 -515.36978 -515.36978 -28.38601 409.66371 378.64655 -873.46829 -515.36978 0 3250 -515.39647 -515.39647 187.55994 239.62953 102.95705 220.09323 -515.39647 0 Loop time of 0.0427361 on 1 procs for 19 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 = -515.369779357 -515.396474057 -515.396474057 Force two-norm initial, final = 0.933151 0.339426 Force max component initial, final = 0.691331 0.189554 Final line search alpha, max atom move = 8.30435e-08 1.57413e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032101 | 0.032101 | 0.032101 | 0.0 | 75.11 Neigh | 0.0057871 | 0.0057871 | 0.0057871 | 0.0 | 13.54 Comm | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.00334 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3250 -515.50183 -515.50183 -215.40731 372.12318 94.880879 -1113.226 -515.50183 0 3253 -515.50217 -515.50217 253.94775 245.68711 203.82204 312.3341 -515.50217 0 Loop time of 0.0240591 on 1 procs for 3 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 = -515.501828188 -515.502171565 -515.502171565 Force two-norm initial, final = 1.02003 0.544188 Force max component initial, final = 0.880666 0.247137 Final line search alpha, max atom move = 3.8589e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018934 | 0.018934 | 0.018934 | 0.0 | 78.70 Neigh | 0.002337 | 0.002337 | 0.002337 | 0.0 | 9.71 Comm | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001991 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3253 -515.59496 -515.59496 -144.00061 274.50116 205.94787 -912.45088 -515.59496 0 3264 -515.62048 -515.62048 262.64542 245.04253 101.71285 441.18087 -515.62048 0 Loop time of 0.0396209 on 1 procs for 11 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 = -515.594955597 -515.620484297 -515.620484297 Force two-norm initial, final = 1.03209 0.476472 Force max component initial, final = 0.721634 0.348945 Final line search alpha, max atom move = 5.46604e-08 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032925 | 0.032925 | 0.032925 | 0.0 | 83.10 Neigh | 0.0034029 | 0.0034029 | 0.0034029 | 0.0 | 8.59 Comm | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.06 Other | | 0.002281 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3264 -515.71572 -515.71572 -141.63738 219.59835 140.83561 -785.34609 -515.71572 0 3266 -515.7159 -515.7159 214.82111 152.88399 145.80223 345.77712 -515.7159 0 Loop time of 0.0209529 on 1 procs for 2 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 = -515.715715625 -515.715898172 -515.715898172 Force two-norm initial, final = 0.758458 0.498673 Force max component initial, final = 0.620763 0.273362 Final line search alpha, max atom move = 2.47613e-08 6.7688e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017693 | 0.017693 | 0.017693 | 0.0 | 84.44 Neigh | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 3.53 Comm | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001871 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3266 -515.78815 -515.78815 -108.54397 53.586249 224.48675 -603.70492 -515.78815 0 3281 -515.81528 -515.81528 139.7751 191.1979 126.05404 102.07335 -515.81528 0 Loop time of 0.038471 on 1 procs for 15 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.788154594 -515.815282749 -515.815282749 Force two-norm initial, final = 0.762699 0.270722 Force max component initial, final = 0.477088 0.151032 Final line search alpha, max atom move = 1.16097e-07 1.75344e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029795 | 0.029795 | 0.029795 | 0.0 | 77.45 Neigh | 0.0041146 | 0.0041146 | 0.0041146 | 0.0 | 10.70 Comm | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.12 Other | | 0.003183 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3281 -515.87125 -515.87125 -100.79826 17.339997 262.48366 -582.21844 -515.87125 0 3283 -515.87138 -515.87138 127.90719 95.542124 126.30049 161.87894 -515.87138 0 Loop time of 0.017206 on 1 procs for 2 steps with 116 atoms 116.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.871249434 -515.871381008 -515.871381008 Force two-norm initial, final = 0.544628 0.271787 Force max component initial, final = 0.459927 0.127893 Final line search alpha, max atom move = 1.28837e-07 1.64773e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014432 | 0.014432 | 0.014432 | 0.0 | 83.88 Neigh | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 5.05 Comm | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001352 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3283 -515.89545 -515.89545 -15.440412 -182.98797 291.51603 -154.8493 -515.89545 0 3300 -515.90509 -515.90509 -152.61723 574.19726 146.74675 -1178.7957 -515.90509 0 3303 -515.90536 -515.90536 62.292836 52.551534 35.675152 98.651821 -515.90536 0 Loop time of 0.0543311 on 1 procs for 20 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 = -515.895449034 -515.905362846 -515.905362846 Force two-norm initial, final = 0.38727 0.235067 Force max component initial, final = 0.230255 0.0779213 Final line search alpha, max atom move = 1.22389e-07 9.53674e-09 Iterations, force evaluations = 20 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04003 | 0.04003 | 0.04003 | 0.0 | 73.68 Neigh | 0.0079379 | 0.0079379 | 0.0079379 | 0.0 | 14.61 Comm | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 3.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.09 Other | | 0.004397 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3303 -515.8984 -515.8984 21.059579 -327.4319 240.19609 150.41455 -515.8984 0 3328 -515.90462 -515.90462 63.316582 88.93797 76.920759 24.091018 -515.90462 0 Loop time of 0.052994 on 1 procs for 25 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.898396595 -515.904617691 -515.904617691 Force two-norm initial, final = 0.40845 0.150178 Force max component initial, final = 0.25859 0.070249 Final line search alpha, max atom move = 2.97371e-07 2.089e-08 Iterations, force evaluations = 25 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040733 | 0.040733 | 0.040733 | 0.0 | 76.86 Neigh | 0.0071094 | 0.0071094 | 0.0071094 | 0.0 | 13.42 Comm | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.06 Other | | 0.003504 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3328 -515.86881 -515.86881 121.66836 -340.87449 313.48568 392.39391 -515.86881 0 3335 -515.86976 -515.86976 142.47671 78.30007 209.27474 139.85532 -515.86976 0 Loop time of 0.03179 on 1 procs for 7 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.868811475 -515.869762481 -515.869762481 Force two-norm initial, final = 0.498817 0.240314 Force max component initial, final = 0.309881 0.165254 Final line search alpha, max atom move = 1.8242e-07 3.01457e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024819 | 0.024819 | 0.024819 | 0.0 | 78.07 Neigh | 0.0032401 | 0.0032401 | 0.0032401 | 0.0 | 10.19 Comm | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002676 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3335 -515.81204 -515.81204 388.08596 154.72341 216.10195 793.43253 -515.81204 0 3349 -515.81204 -515.81204 344.95673 123.06908 182.53435 729.26676 -515.81204 0 Loop time of 0.065712 on 1 procs for 14 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 = -515.812039802 -515.812041924 -515.812041924 Force two-norm initial, final = 0.680329 0.622964 Force max component initial, final = 0.626589 0.575921 Final line search alpha, max atom move = 1.65591e-08 9.53674e-09 Iterations, force evaluations = 14 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040912 | 0.040912 | 0.040912 | 0.0 | 62.26 Neigh | 0.013839 | 0.013839 | 0.013839 | 0.0 | 21.06 Comm | 0.0066845 | 0.0066845 | 0.0066845 | 0.0 | 10.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.09 Other | | 0.004217 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3349 -515.74416 -515.74416 530.8528 -291.31596 423.29476 1460.5796 -515.74416 0 3359 -515.74904 -515.74904 362.90187 325.06841 888.28158 -124.64437 -515.74904 0 Loop time of 0.0376081 on 1 procs for 10 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 = -515.744162448 -515.749044572 -515.749044572 Force two-norm initial, final = 1.2663 0.759448 Force max component initial, final = 1.15348 0.701749 Final line search alpha, max atom move = 1.40334e-08 9.8479e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029213 | 0.029213 | 0.029213 | 0.0 | 77.68 Neigh | 0.0038714 | 0.0038714 | 0.0038714 | 0.0 | 10.29 Comm | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.003234 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3359 -515.67328 -515.67328 612.54811 -29.29131 1139.2208 727.71483 -515.67328 0 3360 -515.67328 -515.67328 612.54811 -29.29131 1139.2208 727.71483 -515.67328 0 Loop time of 0.0301781 on 1 procs for 1 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 = -515.673277421 -515.673277421 -515.673277421 Force two-norm initial, final = 1.10374 1.10374 Force max component initial, final = 0.89982 0.89982 Final line search alpha, max atom move = 5.29925e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027105 | 0.027105 | 0.027105 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.002347 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3360 -515.59354 -515.59354 913.76505 -316.57725 1401.0828 1656.7896 -515.59354 0 3400 -515.60188 -515.60188 98.444483 -95.462621 457.12198 -66.325908 -515.60188 0 3429 -515.60188 -515.60188 98.4444 -95.462651 457.12178 -66.325927 -515.60188 0 Loop time of 0.139747 on 1 procs for 69 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.593542916 -515.601884494 -515.601884494 Force two-norm initial, final = 1.80516 0.433078 Force max component initial, final = 1.30862 0.361158 Final line search alpha, max atom move = 0.0138444 0.005 Iterations, force evaluations = 69 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12089 | 0.12089 | 0.12089 | 0.0 | 86.51 Neigh | 0.002352 | 0.002352 | 0.002352 | 0.0 | 1.68 Comm | 0.0039797 | 0.0039797 | 0.0039797 | 0.0 | 2.85 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.10 Other | | 0.01236 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3429 -515.5337 -515.5337 408.9398 -247.89882 676.10872 798.6095 -515.5337 0 3430 -515.5337 -515.5337 408.9398 -247.89882 676.10872 798.6095 -515.5337 0 Loop time of 0.0180571 on 1 procs for 1 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.533700144 -515.533700144 -515.533700144 Force two-norm initial, final = 0.890435 0.890435 Force max component initial, final = 0.631135 0.631135 Final line search alpha, max atom move = 1.51105e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015254 | 0.015254 | 0.015254 | 0.0 | 84.48 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 4.20 Comm | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001484 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3430 -515.47455 -515.47455 705.67372 -339.94341 866.40212 1590.5624 -515.47455 0 3446 -515.48808 -515.48808 87.232759 57.759471 580.37185 -376.43304 -515.48808 0 Loop time of 0.0369041 on 1 procs for 16 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 = -515.474552127 -515.488081156 -515.488081156 Force two-norm initial, final = 1.5125 0.570489 Force max component initial, final = 1.25701 0.458888 Final line search alpha, max atom move = 2.07823e-08 9.53674e-09 Iterations, force evaluations = 16 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028304 | 0.028304 | 0.028304 | 0.0 | 76.70 Neigh | 0.0046246 | 0.0046246 | 0.0046246 | 0.0 | 12.53 Comm | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.002692 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3446 -515.44791 -515.44791 317.28133 5.9722317 704.00676 241.865 -515.44791 0 3447 -515.44791 -515.44791 317.28133 5.9722317 704.00676 241.865 -515.44791 0 Loop time of 0.021106 on 1 procs for 1 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 = -515.447905914 -515.447905914 -515.447905914 Force two-norm initial, final = 0.610817 0.610817 Force max component initial, final = 0.556651 0.556651 Final line search alpha, max atom move = 1.71324e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018543 | 0.018543 | 0.018543 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.12 Other | | 0.001923 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3447 -515.4207 -515.4207 485.92522 -33.112518 784.42333 706.46486 -515.4207 0 3448 -515.4207 -515.4207 485.92522 -33.112518 784.42333 706.46486 -515.4207 0 Loop time of 0.025368 on 1 procs for 1 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 = -515.4207018 -515.4207018 -515.4207018 Force two-norm initial, final = 0.864027 0.864027 Force max component initial, final = 0.620236 0.620236 Final line search alpha, max atom move = 1.5376e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020954 | 0.020954 | 0.020954 | 0.0 | 82.60 Neigh | 0.001153 | 0.001153 | 0.001153 | 0.0 | 4.55 Comm | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002438 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3448 -515.40748 -515.40748 590.8412 -42.074878 816.81915 997.77932 -515.40748 0 3449 -515.40748 -515.40748 590.8412 -42.074878 816.81915 997.77932 -515.40748 0 Loop time of 0.0243309 on 1 procs for 1 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 = -515.407482419 -515.407482419 -515.407482419 Force two-norm initial, final = 1.05226 1.05226 Force max component initial, final = 0.788934 0.788934 Final line search alpha, max atom move = 6.04407e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020408 | 0.020408 | 0.020408 | 0.0 | 83.88 Neigh | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 4.89 Comm | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.002014 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3449 -515.40876 -515.40876 633.04012 -11.660797 801.85594 1108.9252 -515.40876 0 3450 -515.40876 -515.40876 633.04012 -11.660797 801.85594 1108.9252 -515.40876 0 Loop time of 0.0255899 on 1 procs for 1 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 = -515.408756319 -515.408756319 -515.408756319 Force two-norm initial, final = 1.1126 1.1126 Force max component initial, final = 0.876816 0.876816 Final line search alpha, max atom move = 5.43828e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021281 | 0.021281 | 0.021281 | 0.0 | 83.16 Neigh | 0.001159 | 0.001159 | 0.001159 | 0.0 | 4.53 Comm | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.002332 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3450 -515.42461 -515.42461 609.50053 50.784827 739.94839 1037.7684 -515.42461 0 3451 -515.42461 -515.42461 609.50053 50.784827 739.94839 1037.7684 -515.42461 0 Loop time of 0.0233021 on 1 procs for 1 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 = -515.424612607 -515.424612607 -515.424612607 Force two-norm initial, final = 1.03487 1.03487 Force max component initial, final = 0.820553 0.820553 Final line search alpha, max atom move = 1.16223e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01926 | 0.01926 | 0.01926 | 0.0 | 82.65 Neigh | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 4.88 Comm | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.002153 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3451 -515.4546 -515.4546 517.93124 127.66324 633.06938 793.0611 -515.4546 0 3452 -515.4546 -515.4546 517.93124 127.66324 633.06938 793.0611 -515.4546 0 Loop time of 0.0215199 on 1 procs for 1 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 = -515.454602859 -515.454602859 -515.454602859 Force two-norm initial, final = 0.835831 0.835831 Force max component initial, final = 0.627066 0.627066 Final line search alpha, max atom move = 1.52085e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017819 | 0.017819 | 0.017819 | 0.0 | 82.80 Neigh | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 5.39 Comm | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.00183 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3452 -515.49747 -515.49747 362.73093 216.09017 484.72783 387.37478 -515.49747 0 3453 -515.49747 -515.49747 362.73093 216.09017 484.72783 387.37478 -515.49747 0 Loop time of 0.017122 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.497472228 -515.497472228 -515.497472228 Force two-norm initial, final = 0.580188 0.580188 Force max component initial, final = 0.383269 0.383269 Final line search alpha, max atom move = 2.48826e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015137 | 0.015137 | 0.015137 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.14 Other | | 0.001479 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3453 -515.55058 -515.55058 174.02689 344.37364 310.07083 -132.36379 -515.55058 0 3454 -515.55058 -515.55058 174.02689 344.37364 310.07083 -132.36379 -515.55058 0 Loop time of 0.0181141 on 1 procs for 1 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.550584605 -515.550584605 -515.550584605 Force two-norm initial, final = 0.53838 0.53838 Force max component initial, final = 0.272293 0.272293 Final line search alpha, max atom move = 3.50239e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016102 | 0.016102 | 0.016102 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001494 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3454 -515.60943 -515.60943 -16.028788 539.70855 125.26443 -713.05935 -515.60943 0 3461 -515.61735 -515.61735 105.01333 82.215372 145.77636 87.048243 -515.61735 0 Loop time of 0.0309701 on 1 procs for 7 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.609432539 -515.617348546 -515.617348546 Force two-norm initial, final = 0.892773 0.180264 Force max component initial, final = 0.563809 0.115248 Final line search alpha, max atom move = 3.58102e-07 4.12706e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023277 | 0.023277 | 0.023277 | 0.0 | 75.16 Neigh | 0.0049398 | 0.0049398 | 0.0049398 | 0.0 | 15.95 Comm | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002035 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3461 -515.68073 -515.68073 -76.875013 369.58241 -57.171138 -543.03631 -515.68073 0 3463 -515.68092 -515.68092 109.616 76.648015 57.367555 194.83243 -515.68092 0 Loop time of 0.023356 on 1 procs for 2 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.680733096 -515.680921063 -515.680921063 Force two-norm initial, final = 0.570827 0.288429 Force max component initial, final = 0.429302 0.15405 Final line search alpha, max atom move = 1.44407e-07 2.22458e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019763 | 0.019763 | 0.019763 | 0.0 | 84.61 Neigh | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 3.41 Comm | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.002089 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3463 -515.73702 -515.73702 -41.49882 385.61122 -130.90684 -379.20084 -515.73702 0 3472 -515.74286 -515.74286 136.44178 87.106537 10.812737 311.40606 -515.74286 0 Loop time of 0.0366759 on 1 procs for 9 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.737018146 -515.742861874 -515.742861874 Force two-norm initial, final = 0.582091 0.290363 Force max component initial, final = 0.304814 0.24618 Final line search alpha, max atom move = 7.74779e-08 1.90735e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027752 | 0.027752 | 0.027752 | 0.0 | 75.67 Neigh | 0.0045867 | 0.0045867 | 0.0045867 | 0.0 | 12.51 Comm | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.003051 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3472 -515.78792 -515.78792 27.783495 429.5713 -173.53506 -172.68576 -515.78792 0 3473 -515.78792 -515.78792 27.783495 429.5713 -173.53506 -172.68576 -515.78792 0 Loop time of 0.0168998 on 1 procs for 1 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 = -515.787915274 -515.787915274 -515.787915274 Force two-norm initial, final = 0.439212 0.439212 Force max component initial, final = 0.339494 0.339494 Final line search alpha, max atom move = 5.6182e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014994 | 0.014994 | 0.014994 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001429 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3473 -515.8114 -515.8114 -21.784352 736.71854 -336.67687 -465.39472 -515.8114 0 3474 -515.8114 -515.8114 -21.784352 736.71854 -336.67687 -465.39472 -515.8114 0 Loop time of 0.0220499 on 1 procs for 1 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.811403247 -515.811403247 -515.811403247 Force two-norm initial, final = 0.779964 0.779964 Force max component initial, final = 0.582236 0.582236 Final line search alpha, max atom move = 1.63795e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019427 | 0.019427 | 0.019427 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.08 Other | | 0.001987 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3474 -515.80896 -515.80896 -11.70185 967.01606 -480.31278 -521.80882 -515.80896 0 3475 -515.80896 -515.80896 -11.70185 967.01606 -480.31278 -521.80882 -515.80896 0 Loop time of 0.0173359 on 1 procs for 1 steps with 116 atoms 115.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.808961411 -515.808961411 -515.808961411 Force two-norm initial, final = 0.979387 0.979387 Force max component initial, final = 0.764242 0.764242 Final line search alpha, max atom move = 1.24787e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015434 | 0.015434 | 0.015434 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.001421 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3475 -515.77833 -515.77833 61.459672 1093.2878 -601.94756 -306.96126 -515.77833 0 3476 -515.77833 -515.77833 61.459672 1093.2878 -601.94756 -306.96126 -515.77833 0 Loop time of 0.0173831 on 1 procs for 1 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778326846 -515.778326846 -515.778326846 Force two-norm initial, final = 1.03384 1.03384 Force max component initial, final = 0.864036 0.864036 Final line search alpha, max atom move = 1.10374e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015361 | 0.015361 | 0.015361 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001521 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3476 -515.71929 -515.71929 210.10286 1117.5874 -691.39459 204.1158 -515.71929 0 3477 -515.71929 -515.71929 210.10286 1117.5874 -691.39459 204.1158 -515.71929 0 Loop time of 0.0228291 on 1 procs for 1 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 = -515.71929187 -515.71929187 -515.71929187 Force two-norm initial, final = 1.0679 1.0679 Force max component initial, final = 0.88324 0.88324 Final line search alpha, max atom move = 1.07974e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020314 | 0.020314 | 0.020314 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.001874 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3477 -515.63356 -515.63356 449.72771 1062.6127 -739.90444 1026.4749 -515.63356 0 3478 -515.63356 -515.63356 449.72771 1062.6127 -739.90444 1026.4749 -515.63356 0 Loop time of 0.0277851 on 1 procs for 1 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.633558358 -515.633558358 -515.633558358 Force two-norm initial, final = 1.36022 1.36022 Force max component initial, final = 0.839793 0.839793 Final line search alpha, max atom move = 5.67803e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023179 | 0.023179 | 0.023179 | 0.0 | 83.42 Neigh | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 4.27 Comm | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.21 Other | | 0.002539 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3478 -515.52436 -515.52436 779.72197 940.75403 -749.46147 2147.8734 -515.52436 0 3485 -515.53739 -515.53739 20.770466 137.71461 -96.750715 21.3475 -515.53739 0 Loop time of 0.0230558 on 1 procs for 7 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 = -515.524364597 -515.537391732 -515.537391732 Force two-norm initial, final = 2.06694 0.201297 Force max component initial, final = 1.69749 0.108869 Final line search alpha, max atom move = 1.85546e-07 2.02002e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018307 | 0.018307 | 0.018307 | 0.0 | 79.40 Neigh | 0.0022838 | 0.0022838 | 0.0022838 | 0.0 | 9.91 Comm | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.05 Other | | 0.001696 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3485 -515.424 -515.424 376.49153 -33.656948 -75.088944 1238.2205 -515.424 0 3494 -515.43127 -515.43127 694.27959 578.34187 592.9458 911.55111 -515.43127 0 Loop time of 0.036216 on 1 procs for 9 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 = -515.42399745 -515.431265063 -515.431265063 Force two-norm initial, final = 1.04808 0.980479 Force max component initial, final = 0.979099 0.720578 Final line search alpha, max atom move = 1.28792e-08 9.28048e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026908 | 0.026908 | 0.026908 | 0.0 | 74.30 Neigh | 0.0050709 | 0.0050709 | 0.0050709 | 0.0 | 14.00 Comm | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.10 Other | | 0.00296 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3494 -515.31365 -515.31365 1039.0466 325.72858 613.0861 2178.325 -515.31365 0 3500 -515.32017 -515.32017 82.378458 520.16554 -837.66947 564.63931 -515.32017 0 Loop time of 0.0289359 on 1 procs for 6 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 = -515.313652395 -515.320173603 -515.320173603 Force two-norm initial, final = 1.86316 0.92308 Force max component initial, final = 1.72233 0.662373 Final line search alpha, max atom move = 1.43978e-08 9.53674e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024048 | 0.024048 | 0.024048 | 0.0 | 83.11 Neigh | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 5.47 Comm | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002412 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3500 -515.20586 -515.20586 393.82548 219.21032 -826.83464 1789.1008 -515.20586 0 3512 -515.21626 -515.21626 139.19212 216.66828 98.592603 102.31549 -515.21626 0 Loop time of 0.0377409 on 1 procs for 12 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.205864504 -515.216263774 -515.216263774 Force two-norm initial, final = 1.60888 0.262247 Force max component initial, final = 1.41549 0.171463 Final line search alpha, max atom move = 9.04503e-08 1.55089e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027517 | 0.027517 | 0.027517 | 0.0 | 72.91 Neigh | 0.0058489 | 0.0058489 | 0.0058489 | 0.0 | 15.50 Comm | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.002996 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3512 -515.10812 -515.10812 427.32902 -64.30346 98.708681 1247.5818 -515.10812 0 3533 -515.12197 -515.12197 130.0582 -24.748795 104.90842 310.01497 -515.12197 0 Loop time of 0.0529971 on 1 procs for 21 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 = -515.108117942 -515.121967868 -515.121967868 Force two-norm initial, final = 1.087 0.272916 Force max component initial, final = 0.98732 0.245355 Final line search alpha, max atom move = 1.63042e-07 4.0003e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036915 | 0.036915 | 0.036915 | 0.0 | 69.65 Neigh | 0.0098617 | 0.0098617 | 0.0098617 | 0.0 | 18.61 Comm | 0.0019774 | 0.0019774 | 0.0019774 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.08 Other | | 0.004199 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3533 -515.02981 -515.02981 405.2212 -184.67539 94.11262 1306.2264 -515.02981 0 3571 -515.03922 -515.03922 282.96253 224.4713 475.33714 149.07915 -515.03922 0 Loop time of 0.081475 on 1 procs for 38 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 = -515.029810244 -515.039224833 -515.039224833 Force two-norm initial, final = 1.08965 0.436334 Force max component initial, final = 1.0341 0.376448 Final line search alpha, max atom move = 4.26314e-08 1.60485e-08 Iterations, force evaluations = 38 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058281 | 0.058281 | 0.058281 | 0.0 | 71.53 Neigh | 0.013735 | 0.013735 | 0.013735 | 0.0 | 16.86 Comm | 0.0029092 | 0.0029092 | 0.0029092 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.10 Other | | 0.006471 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3571 -514.96582 -514.96582 546.38221 183.09879 463.13072 992.91713 -514.96582 0 3591 -514.96866 -514.96866 250.30979 440.69007 82.37932 227.85997 -514.96866 0 Loop time of 0.0501671 on 1 procs for 20 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.965823045 -514.96865997 -514.96865997 Force two-norm initial, final = 0.91374 0.400096 Force max component initial, final = 0.786275 0.349119 Final line search alpha, max atom move = 4.93536e-08 1.72303e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036572 | 0.036572 | 0.036572 | 0.0 | 72.90 Neigh | 0.0078099 | 0.0078099 | 0.0078099 | 0.0 | 15.57 Comm | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.10 Other | | 0.003949 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3591 -514.9136 -514.9136 474.96928 444.28897 73.723992 906.89487 -514.9136 0 3600 -514.91363 -514.91363 336.20861 314.99954 -12.830243 706.45652 -514.91363 0 3616 -514.91363 -514.91363 336.20589 314.99703 -12.831769 706.4524 -514.91363 0 Loop time of 0.087137 on 1 procs for 25 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.913601521 -514.913625293 -514.913625293 Force two-norm initial, final = 0.820973 0.637389 Force max component initial, final = 0.718351 0.559596 Final line search alpha, max atom move = 1.70422e-08 9.53674e-09 Iterations, force evaluations = 25 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056563 | 0.056563 | 0.056563 | 0.0 | 64.91 Neigh | 0.020938 | 0.020938 | 0.020938 | 0.0 | 24.03 Comm | 0.0033939 | 0.0033939 | 0.0033939 | 0.0 | 3.89 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.08 Other | | 0.006157 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3616 -514.87538 -514.87538 504.14931 319.75243 -20.494984 1213.1905 -514.87538 0 3634 -514.87897 -514.87897 75.792622 116.4874 78.365042 32.525422 -514.87897 0 Loop time of 0.047611 on 1 procs for 18 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 = -514.875382692 -514.878969932 -514.878969932 Force two-norm initial, final = 1.03844 0.143922 Force max component initial, final = 0.961044 0.0923033 Final line search alpha, max atom move = 3.7312e-07 3.44402e-08 Iterations, force evaluations = 18 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033118 | 0.033118 | 0.033118 | 0.0 | 69.56 Neigh | 0.009917 | 0.009917 | 0.009917 | 0.0 | 20.83 Comm | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.06 Other | | 0.002886 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3634 -514.86047 -514.86047 171.83685 124.79632 71.661464 319.05277 -514.86047 0 3635 -514.86047 -514.86047 171.83685 124.79632 71.661464 319.05277 -514.86047 0 Loop time of 0.0208292 on 1 procs for 1 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 = -514.860466632 -514.860466632 -514.860466632 Force two-norm initial, final = 0.309816 0.309816 Force max component initial, final = 0.252832 0.252832 Final line search alpha, max atom move = 7.54394e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017494 | 0.017494 | 0.017494 | 0.0 | 83.99 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 3.69 Comm | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.33 Other | | 0.001863 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3635 -514.8599 -514.8599 198.41175 141.7901 62.50984 390.9353 -514.8599 0 3636 -514.8599 -514.8599 198.41175 141.7901 62.50984 390.9353 -514.8599 0 Loop time of 0.018862 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.859898151 -514.859898151 -514.859898151 Force two-norm initial, final = 0.36265 0.36265 Force max component initial, final = 0.309795 0.309795 Final line search alpha, max atom move = 6.15681e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01595 | 0.01595 | 0.01595 | 0.0 | 84.56 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 4.08 Comm | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001562 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3636 -514.87738 -514.87738 151.46439 166.27087 50.503849 237.61845 -514.87738 0 3637 -514.87738 -514.87738 151.46439 166.27087 50.503849 237.61845 -514.87738 0 Loop time of 0.0214581 on 1 procs for 1 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.877381742 -514.877381742 -514.877381742 Force two-norm initial, final = 0.253845 0.253845 Force max component initial, final = 0.1883 0.1883 Final line search alpha, max atom move = 1.01293e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018353 | 0.018353 | 0.018353 | 0.0 | 85.53 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 3.55 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.12 Other | | 0.001706 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3637 -514.91238 -514.91238 28.920438 188.59115 37.891959 -139.7218 -514.91238 0 3645 -514.91287 -514.91287 81.762551 114.24322 109.64172 21.402715 -514.91287 0 Loop time of 0.030123 on 1 procs for 8 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 = -514.91237754 -514.912869864 -514.912869864 Force two-norm initial, final = 0.206409 0.146157 Force max component initial, final = 0.149448 0.0905238 Final line search alpha, max atom move = 5.29397e-07 4.7923e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022696 | 0.022696 | 0.022696 | 0.0 | 75.34 Neigh | 0.0037858 | 0.0037858 | 0.0037858 | 0.0 | 12.57 Comm | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002568 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3645 -514.96486 -514.96486 -114.38877 130.11251 99.51336 -572.79219 -514.96486 0 3647 -514.96494 -514.96494 107.6274 126.07209 118.67871 78.131394 -514.96494 0 Loop time of 0.018353 on 1 procs for 2 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.964856249 -514.964943614 -514.964943614 Force two-norm initial, final = 0.488491 0.195447 Force max component initial, final = 0.453882 0.099882 Final line search alpha, max atom move = 1.67147e-07 1.6695e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015555 | 0.015555 | 0.015555 | 0.0 | 84.76 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 4.32 Comm | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001449 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3647 -515.03086 -515.03086 -142.41095 154.33784 110.36914 -691.93982 -515.03086 0 3667 -515.03579 -515.03579 342.95206 434.01195 58.844396 535.99983 -515.03579 0 Loop time of 0.0474691 on 1 procs for 20 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.030858352 -515.03578543 -515.03578543 Force two-norm initial, final = 0.655183 0.549379 Force max component initial, final = 0.548224 0.424663 Final line search alpha, max atom move = 2.80151e-08 1.1897e-08 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032892 | 0.032892 | 0.032892 | 0.0 | 69.29 Neigh | 0.0094147 | 0.0094147 | 0.0094147 | 0.0 | 19.83 Comm | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.07 Other | | 0.003407 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3667 -515.11802 -515.11802 65.864101 551.0579 51.77813 -405.24373 -515.11802 0 3676 -515.12019 -515.12019 32.124823 53.269681 57.148473 -14.043685 -515.12019 0 Loop time of 0.028965 on 1 procs for 9 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.11801624 -515.120194837 -515.120194837 Force two-norm initial, final = 0.601406 0.108991 Force max component initial, final = 0.436408 0.0452595 Final line search alpha, max atom move = 8.4285e-07 3.8147e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022922 | 0.022922 | 0.022922 | 0.0 | 79.14 Neigh | 0.0027673 | 0.0027673 | 0.0027673 | 0.0 | 9.55 Comm | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002329 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3676 -515.21077 -515.21077 -249.87106 258.89576 47.62411 -1056.1331 -515.21077 0 3694 -515.21783 -515.21783 180.61537 262.43246 301.32235 -21.908692 -515.21783 0 Loop time of 0.0518732 on 1 procs for 18 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 = -515.210770846 -515.217830809 -515.217830809 Force two-norm initial, final = 0.918137 0.334158 Force max component initial, final = 0.836357 0.238538 Final line search alpha, max atom move = 7.99598e-08 1.90735e-08 Iterations, force evaluations = 18 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03604 | 0.03604 | 0.03604 | 0.0 | 69.48 Neigh | 0.010009 | 0.010009 | 0.010009 | 0.0 | 19.30 Comm | 0.0018675 | 0.0018675 | 0.0018675 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.07 Other | | 0.00392 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3694 -515.31587 -515.31587 -122.01091 514.27026 288.32062 -1168.6236 -515.31587 0 3696 -515.31635 -515.31635 143.56641 111.24094 80.167423 239.29086 -515.31635 0 Loop time of 0.0237122 on 1 procs for 2 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.315866457 -515.316354917 -515.316354917 Force two-norm initial, final = 1.10155 0.430637 Force max component initial, final = 0.925038 0.189481 Final line search alpha, max atom move = 6.55072e-08 1.24123e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019696 | 0.019696 | 0.019696 | 0.0 | 83.06 Neigh | 0.001184 | 0.001184 | 0.001184 | 0.0 | 4.99 Comm | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002085 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3696 -515.40898 -515.40898 -176.51613 307.68599 62.534358 -899.76872 -515.40898 0 3700 -515.4234 -515.4234 682.94478 -213.681 1286.7422 975.77312 -515.4234 0 3704 -515.42426 -515.42426 274.22543 178.14163 226.66982 417.86485 -515.42426 0 Loop time of 0.033246 on 1 procs for 8 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.40898309 -515.424262012 -515.424262012 Force two-norm initial, final = 0.998143 0.459752 Force max component initial, final = 0.712107 0.330729 Final line search alpha, max atom move = 4.85699e-08 1.60635e-08 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027409 | 0.027409 | 0.027409 | 0.0 | 82.44 Neigh | 0.001873 | 0.001873 | 0.001873 | 0.0 | 5.63 Comm | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 3.09 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.00289 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3704 -515.519 -515.519 -96.148887 296.01443 205.40191 -789.86299 -515.519 0 3713 -515.5306 -515.5306 200.05548 149.16778 68.818553 382.18009 -515.5306 0 Loop time of 0.034652 on 1 procs for 9 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 = -515.518996016 -515.530601592 -515.530601592 Force two-norm initial, final = 0.824254 0.409591 Force max component initial, final = 0.624851 0.302379 Final line search alpha, max atom move = 6.30781e-08 1.90735e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025512 | 0.025512 | 0.025512 | 0.0 | 73.62 Neigh | 0.0050197 | 0.0050197 | 0.0050197 | 0.0 | 14.49 Comm | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002805 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3713 -515.62342 -515.62342 -189.63556 192.39109 61.484301 -822.78205 -515.62342 0 3715 -515.62357 -515.62357 247.50286 231.62278 209.98121 300.9046 -515.62357 0 Loop time of 0.026803 on 1 procs for 2 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 = -515.623419065 -515.623568004 -515.623568004 Force two-norm initial, final = 0.762567 0.501259 Force max component initial, final = 0.65066 0.237984 Final line search alpha, max atom move = 3.89036e-08 9.25842e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022283 | 0.022283 | 0.022283 | 0.0 | 83.13 Neigh | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 4.15 Comm | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.002497 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3715 -515.69856 -515.69856 -89.157103 204.56835 235.16266 -707.20232 -515.69856 0 3730 -515.73607 -515.73607 26.9648 245.94403 -78.703216 -86.346415 -515.73607 0 Loop time of 0.0413301 on 1 procs for 15 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 = -515.698556722 -515.736072857 -515.736072857 Force two-norm initial, final = 0.830757 0.379174 Force max component initial, final = 0.559117 0.194337 Final line search alpha, max atom move = 4.90733e-08 9.53674e-09 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032396 | 0.032396 | 0.032396 | 0.0 | 78.38 Neigh | 0.0042553 | 0.0042553 | 0.0042553 | 0.0 | 10.30 Comm | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.08 Other | | 0.003317 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3730 -515.80541 -515.80541 -253.41633 188.58623 4.6760494 -953.51127 -515.80541 0 3732 -515.80569 -515.80569 308.32698 316.26937 277.94989 330.76168 -515.80569 0 Loop time of 0.0273912 on 1 procs for 2 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.805406922 -515.805693929 -515.805693929 Force two-norm initial, final = 0.875822 0.595096 Force max component initial, final = 0.753467 0.26139 Final line search alpha, max atom move = 3.02498e-08 7.90699e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022737 | 0.022737 | 0.022737 | 0.0 | 83.01 Neigh | 0.001194 | 0.001194 | 0.001194 | 0.0 | 4.36 Comm | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.002554 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3732 -515.84564 -515.84564 122.55041 161.30058 396.92167 -190.57101 -515.84564 0 3739 -515.85345 -515.85345 16.088437 82.309043 32.193203 -66.236935 -515.85345 0 Loop time of 0.0272422 on 1 procs for 7 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.845643351 -515.853454215 -515.853454215 Force two-norm initial, final = 0.626336 0.203081 Force max component initial, final = 0.313548 0.0650187 Final line search alpha, max atom move = 2.93354e-07 1.90735e-08 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02175 | 0.02175 | 0.02175 | 0.0 | 79.84 Neigh | 0.0022392 | 0.0022392 | 0.0022392 | 0.0 | 8.22 Comm | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.00233 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3739 -515.86398 -515.86398 -79.387856 -185.16576 186.20732 -239.20512 -515.86398 0 3741 -515.86413 -515.86413 148.9836 137.61294 108.47052 200.86736 -515.86413 0 Loop time of 0.0226579 on 1 procs for 2 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 = -515.863981253 -515.864127008 -515.864127008 Force two-norm initial, final = 0.336831 0.281053 Force max component initial, final = 0.188959 0.158675 Final line search alpha, max atom move = 1.02405e-07 1.62491e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019174 | 0.019174 | 0.019174 | 0.0 | 84.62 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 3.31 Comm | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.002029 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3741 -515.84423 -515.84423 150.15432 -211.01293 285.16062 376.31526 -515.84423 0 3746 -515.84433 -515.84433 67.143238 121.51495 53.104336 26.810427 -515.84433 0 Loop time of 0.029923 on 1 procs for 5 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 = -515.844227587 -515.844327619 -515.844327619 Force two-norm initial, final = 0.451348 0.218207 Force max component initial, final = 0.297231 0.096 Final line search alpha, max atom move = 1.98682e-07 1.90735e-08 Iterations, force evaluations = 5 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02498 | 0.02498 | 0.02498 | 0.0 | 83.48 Neigh | 0.001246 | 0.001246 | 0.001246 | 0.0 | 4.16 Comm | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002779 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3746 -515.79839 -515.79839 164.12013 -266.65101 256.39826 502.61313 -515.79839 0 3747 -515.79839 -515.79839 164.12013 -266.65101 256.39826 502.61313 -515.79839 0 Loop time of 0.0271771 on 1 procs for 1 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 = -515.798388843 -515.798388843 -515.798388843 Force two-norm initial, final = 0.553758 0.553758 Force max component initial, final = 0.397006 0.397006 Final line search alpha, max atom move = 2.40216e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023244 | 0.023244 | 0.023244 | 0.0 | 85.53 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 2.81 Comm | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.11 Other | | 0.002368 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3747 -515.7395 -515.7395 427.65883 -179.53333 248.74896 1213.7609 -515.7395 0 3770 -515.75298 -515.75298 129.84375 246.32038 140.84023 2.3706536 -515.75298 0 Loop time of 0.0514231 on 1 procs for 23 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.739496184 -515.752978536 -515.752978536 Force two-norm initial, final = 1.06252 0.271242 Force max component initial, final = 0.958731 0.194649 Final line search alpha, max atom move = 1.01064e-07 1.96719e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037222 | 0.037222 | 0.037222 | 0.0 | 72.38 Neigh | 0.0084701 | 0.0084701 | 0.0084701 | 0.0 | 16.47 Comm | 0.0017862 | 0.0017862 | 0.0017862 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.08 Other | | 0.003904 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3770 -515.68079 -515.68079 343.05501 -108.69103 335.1297 802.72635 -515.68079 0 3772 -515.68081 -515.68081 245.96768 -152.85265 244.53621 646.21948 -515.68081 0 Loop time of 0.0272899 on 1 procs for 2 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 = -515.680791851 -515.680813792 -515.680813792 Force two-norm initial, final = 0.719721 0.592313 Force max component initial, final = 0.634177 0.510539 Final line search alpha, max atom move = 1.86798e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021238 | 0.021238 | 0.021238 | 0.0 | 77.82 Neigh | 0.0024269 | 0.0024269 | 0.0024269 | 0.0 | 8.89 Comm | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002735 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3772 -515.59857 -515.59857 508.43789 -506.12468 452.07662 1579.3617 -515.59857 0 3787 -515.60486 -515.60486 239.59024 590.47389 -51.832764 180.12959 -515.60486 0 Loop time of 0.043947 on 1 procs for 15 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 = -515.598566831 -515.604864608 -515.604864608 Force two-norm initial, final = 1.41706 0.496603 Force max component initial, final = 1.24781 0.46687 Final line search alpha, max atom move = 4.08539e-08 1.90735e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032408 | 0.032408 | 0.032408 | 0.0 | 73.74 Neigh | 0.0063639 | 0.0063639 | 0.0063639 | 0.0 | 14.48 Comm | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.003635 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3787 -515.52708 -515.52708 527.00105 328.44434 140.53078 1112.028 -515.52708 0 3800 -515.53 -515.53 9.8122705 24.222968 10.622866 -5.4090223 -515.53 0 3803 -515.53015 -515.53015 158.27217 307.069 234.29399 -66.546486 -515.53015 0 Loop time of 0.0503881 on 1 procs for 16 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 = -515.527079589 -515.530149794 -515.530149794 Force two-norm initial, final = 0.949988 0.324593 Force max component initial, final = 0.878785 0.242733 Final line search alpha, max atom move = 6.93595e-08 1.68359e-08 Iterations, force evaluations = 16 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033766 | 0.033766 | 0.033766 | 0.0 | 67.01 Neigh | 0.011 | 0.011 | 0.011 | 0.0 | 21.83 Comm | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 3.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.10 Other | | 0.003664 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3803 -515.46054 -515.46054 457.87857 146.08134 406.26908 821.28528 -515.46054 0 3804 -515.46054 -515.46054 457.87857 146.08134 406.26908 821.28528 -515.46054 0 Loop time of 0.0251091 on 1 procs for 1 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.460536856 -515.460536856 -515.460536856 Force two-norm initial, final = 0.789995 0.789995 Force max component initial, final = 0.649196 0.649196 Final line search alpha, max atom move = 1.46901e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021455 | 0.021455 | 0.021455 | 0.0 | 85.45 Neigh | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 3.20 Comm | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.002025 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3804 -515.401 -515.401 748.17535 54.548036 560.17631 1629.8017 -515.401 0 3825 -515.41167 -515.41167 133.27986 22.706919 50.738931 326.39374 -515.41167 0 Loop time of 0.054951 on 1 procs for 21 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 = -515.401002334 -515.411668261 -515.411668261 Force two-norm initial, final = 1.44618 0.286461 Force max component initial, final = 1.2883 0.25803 Final line search alpha, max atom move = 1.22661e-07 3.16502e-08 Iterations, force evaluations = 21 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039274 | 0.039274 | 0.039274 | 0.0 | 71.47 Neigh | 0.0092695 | 0.0092695 | 0.0092695 | 0.0 | 16.87 Comm | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.09 Other | | 0.004385 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3825 -515.37141 -515.37141 356.878 -26.048395 151.24378 945.43861 -515.37141 0 3828 -515.37144 -515.37144 111.89667 -134.5419 -13.651796 483.88369 -515.37144 0 Loop time of 0.025444 on 1 procs for 3 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 = -515.371409482 -515.371444091 -515.371444091 Force two-norm initial, final = 0.773891 0.427814 Force max component initial, final = 0.747695 0.382679 Final line search alpha, max atom move = 4.9842e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019513 | 0.019513 | 0.019513 | 0.0 | 76.69 Neigh | 0.0031028 | 0.0031028 | 0.0031028 | 0.0 | 12.19 Comm | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001967 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3828 -515.34483 -515.34483 273.18339 -168.36327 51.045492 936.86796 -515.34483 0 3838 -515.34942 -515.34942 473.24329 332.73619 397.97198 689.02171 -515.34942 0 Loop time of 0.0303168 on 1 procs for 10 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.344829818 -515.349419963 -515.349419963 Force two-norm initial, final = 0.788644 0.692962 Force max component initial, final = 0.741021 0.544879 Final line search alpha, max atom move = 1.67348e-08 9.11842e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023439 | 0.023439 | 0.023439 | 0.0 | 77.31 Neigh | 0.0034831 | 0.0034831 | 0.0034831 | 0.0 | 11.49 Comm | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.11 Other | | 0.00232 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3838 -515.33804 -515.33804 573.14584 329.51378 422.47865 967.44511 -515.33804 0 3840 -515.33806 -515.33806 510.03193 278.64703 366.8466 884.60216 -515.33806 0 Loop time of 0.028327 on 1 procs for 2 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.338044877 -515.338064525 -515.338064525 Force two-norm initial, final = 0.887507 0.80306 Force max component initial, final = 0.765177 0.699665 Final line search alpha, max atom move = 1.36304e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023334 | 0.023334 | 0.023334 | 0.0 | 82.37 Neigh | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 5.44 Comm | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.11 Other | | 0.002545 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3840 -515.34072 -515.34072 548.58319 309.70147 353.9089 982.13919 -515.34072 0 3841 -515.34072 -515.34072 548.58319 309.70147 353.9089 982.13919 -515.34072 0 Loop time of 0.0251489 on 1 procs for 1 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 = -515.340718249 -515.340718249 -515.340718249 Force two-norm initial, final = 0.873032 0.873032 Force max component initial, final = 0.776826 0.776826 Final line search alpha, max atom move = 1.22765e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020968 | 0.020968 | 0.020968 | 0.0 | 83.38 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 4.40 Comm | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.0023 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3841 -515.35752 -515.35752 524.2937 369.01646 305.23054 898.6341 -515.35752 0 3842 -515.35752 -515.35752 524.2937 369.01646 305.23054 898.6341 -515.35752 0 Loop time of 0.0225141 on 1 procs for 1 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.357520823 -515.357520823 -515.357520823 Force two-norm initial, final = 0.81284 0.81284 Force max component initial, final = 0.710778 0.710778 Final line search alpha, max atom move = 1.34173e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018616 | 0.018616 | 0.018616 | 0.0 | 82.68 Neigh | 0.001178 | 0.001178 | 0.001178 | 0.0 | 5.23 Comm | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.002006 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3842 -515.38822 -515.38822 433.26087 441.12619 223.48368 635.17274 -515.38822 0 3843 -515.38822 -515.38822 433.26087 441.12619 223.48368 635.17274 -515.38822 0 Loop time of 0.0253651 on 1 procs for 1 steps with 116 atoms 110.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.388216969 -515.388216969 -515.388216969 Force two-norm initial, final = 0.648258 0.648258 Force max component initial, final = 0.502392 0.502392 Final line search alpha, max atom move = 1.89827e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021028 | 0.021028 | 0.021028 | 0.0 | 82.90 Neigh | 0.001111 | 0.001111 | 0.001111 | 0.0 | 4.38 Comm | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.14 Other | | 0.002355 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3843 -515.43181 -515.43181 285.1927 527.29086 115.16304 213.12419 -515.43181 0 3844 -515.43181 -515.43181 285.1927 527.29086 115.16304 213.12419 -515.43181 0 Loop time of 0.0214529 on 1 procs for 1 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.43181276 -515.43181276 -515.43181276 Force two-norm initial, final = 0.515282 0.515282 Force max component initial, final = 0.417063 0.417063 Final line search alpha, max atom move = 4.57329e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01856 | 0.01856 | 0.01856 | 0.0 | 86.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.002037 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3844 -515.48592 -515.48592 107.50991 656.92226 -6.5009128 -327.89162 -515.48592 0 3852 -515.49093 -515.49093 92.570565 110.34203 109.72077 57.648892 -515.49093 0 Loop time of 0.027539 on 1 procs for 8 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 = -515.485918789 -515.490930217 -515.490930217 Force two-norm initial, final = 0.70201 0.174488 Force max component initial, final = 0.519595 0.0872512 Final line search alpha, max atom move = 2.16401e-07 1.88813e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021353 | 0.021353 | 0.021353 | 0.0 | 77.54 Neigh | 0.0030875 | 0.0030875 | 0.0030875 | 0.0 | 11.21 Comm | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.002167 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3852 -515.55555 -515.55555 -99.02442 329.98292 -36.370859 -590.68532 -515.55555 0 3866 -515.55887 -515.55887 128.33089 -161.75315 410.22977 136.51606 -515.55887 0 Loop time of 0.041625 on 1 procs for 14 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 = -515.555553809 -515.558873219 -515.558873219 Force two-norm initial, final = 0.586222 0.367828 Force max component initial, final = 0.467164 0.324436 Final line search alpha, max atom move = 7.78447e-08 2.52557e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029995 | 0.029995 | 0.029995 | 0.0 | 72.06 Neigh | 0.0069098 | 0.0069098 | 0.0069098 | 0.0 | 16.60 Comm | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.003161 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3866 -515.62733 -515.62733 -62.242069 122.3579 250.22316 -559.30726 -515.62733 0 3874 -515.62935 -515.62935 62.287507 65.303207 62.977081 58.582232 -515.62935 0 Loop time of 0.0273011 on 1 procs for 8 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.627332638 -515.629352633 -515.629352633 Force two-norm initial, final = 0.54539 0.121298 Force max component initial, final = 0.442249 0.051628 Final line search alpha, max atom move = 5.42356e-07 2.80008e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021226 | 0.021226 | 0.021226 | 0.0 | 77.75 Neigh | 0.0032134 | 0.0032134 | 0.0032134 | 0.0 | 11.77 Comm | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.001977 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3874 -515.69414 -515.69414 -119.40461 366.67891 -101.54772 -623.34501 -515.69414 0 3876 -515.69448 -515.69448 147.23162 154.66086 97.060318 189.97369 -515.69448 0 Loop time of 0.0172529 on 1 procs for 2 steps with 116 atoms 115.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.694140214 -515.694481041 -515.694481041 Force two-norm initial, final = 0.618967 0.305348 Force max component initial, final = 0.492822 0.150213 Final line search alpha, max atom move = 1.00935e-07 1.51617e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014622 | 0.014622 | 0.014622 | 0.0 | 84.75 Neigh | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 4.55 Comm | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001319 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3876 -515.74611 -515.74611 -0.69257133 438.7009 -57.452388 -383.32622 -515.74611 0 3883 -515.75208 -515.75208 142.65967 365.87908 -27.570414 89.670343 -515.75208 0 Loop time of 0.0291531 on 1 procs for 7 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 = -515.746107505 -515.752084776 -515.752084776 Force two-norm initial, final = 0.588138 0.345821 Force max component initial, final = 0.346786 0.289143 Final line search alpha, max atom move = 5.71194e-08 1.65157e-08 Iterations, force evaluations = 7 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02302 | 0.02302 | 0.02302 | 0.0 | 78.96 Neigh | 0.002949 | 0.002949 | 0.002949 | 0.0 | 10.12 Comm | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002242 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3883 -515.78743 -515.78743 46.312831 649.68841 -175.93333 -334.81658 -515.78743 0 3884 -515.78743 -515.78743 46.312831 649.68841 -175.93333 -334.81658 -515.78743 0 Loop time of 0.019083 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.787427813 -515.787427813 -515.787427813 Force two-norm initial, final = 0.624327 0.624327 Force max component initial, final = 0.513464 0.513464 Final line search alpha, max atom move = 1.85733e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016905 | 0.016905 | 0.016905 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001616 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3884 -515.7972 -515.7972 9.4560519 859.12166 -305.61816 -525.13534 -515.7972 0 3885 -515.7972 -515.7972 9.4560519 859.12166 -305.61816 -525.13534 -515.7972 0 Loop time of 0.026104 on 1 procs for 1 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 = -515.797199767 -515.797199767 -515.797199767 Force two-norm initial, final = 0.857637 0.857637 Force max component initial, final = 0.678984 0.678984 Final line search alpha, max atom move = 1.40456e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022846 | 0.022846 | 0.022846 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.12 Other | | 0.002449 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3885 -515.77876 -515.77876 36.264328 963.82429 -412.04338 -442.98793 -515.77876 0 3886 -515.77876 -515.77876 36.264328 963.82429 -412.04338 -442.98793 -515.77876 0 Loop time of 0.024477 on 1 procs for 1 steps with 116 atoms 114.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.77876149 -515.77876149 -515.77876149 Force two-norm initial, final = 0.921778 0.921778 Force max component initial, final = 0.761733 0.761733 Final line search alpha, max atom move = 1.25198e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0214 | 0.0214 | 0.0214 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.002355 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3886 -515.73156 -515.73156 140.50427 964.95703 -485.08504 -58.359172 -515.73156 0 3887 -515.73156 -515.73156 140.50427 964.95703 -485.08504 -58.359172 -515.73156 0 Loop time of 0.0251551 on 1 procs for 1 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 = -515.73155564 -515.73155564 -515.73155564 Force two-norm initial, final = 0.886146 0.886146 Force max component initial, final = 0.762628 0.762628 Final line search alpha, max atom move = 1.25051e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022118 | 0.022118 | 0.022118 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002281 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3887 -515.65706 -515.65706 338.50716 887.47018 -514.37845 642.42974 -515.65706 0 3888 -515.65706 -515.65706 338.50716 887.47018 -514.37845 642.42974 -515.65706 0 Loop time of 0.021347 on 1 procs for 1 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.657056479 -515.657056479 -515.657056479 Force two-norm initial, final = 1.03458 1.03458 Force max component initial, final = 0.701388 0.701388 Final line search alpha, max atom move = 6.79848e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018914 | 0.018914 | 0.018914 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001803 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3888 -515.55837 -515.55837 636.33405 754.5445 -499.09367 1653.5513 -515.55837 0 3889 -515.55837 -515.55837 636.33405 754.5445 -499.09367 1653.5513 -515.55837 0 Loop time of 0.0234201 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.558365784 -515.558365784 -515.558365784 Force two-norm initial, final = 1.63371 1.63371 Force max component initial, final = 1.30684 1.30684 Final line search alpha, max atom move = 3.64878e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019508 | 0.019508 | 0.019508 | 0.0 | 83.30 Neigh | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 4.89 Comm | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.002028 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3889 -515.43971 -515.43971 1008.3734 554.82377 -456.78053 2927.0769 -515.43971 0 3896 -515.46749 -515.46749 38.464095 123.63165 81.649141 -89.88851 -515.46749 0 Loop time of 0.0251169 on 1 procs for 7 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 = -515.439708236 -515.467494256 -515.467494256 Force two-norm initial, final = 2.59435 0.249707 Force max component initial, final = 2.31334 0.0977706 Final line search alpha, max atom move = 1.94312e-07 1.8998e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019263 | 0.019263 | 0.019263 | 0.0 | 76.69 Neigh | 0.0031478 | 0.0031478 | 0.0031478 | 0.0 | 12.53 Comm | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.001843 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3896 -515.3556 -515.3556 381.53949 -118.80906 126.8306 1136.5969 -515.3556 0 3897 -515.3556 -515.3556 381.53949 -118.80906 126.8306 1136.5969 -515.3556 0 Loop time of 0.01933 on 1 procs for 1 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 = -515.355597094 -515.355597094 -515.355597094 Force two-norm initial, final = 0.995299 0.995299 Force max component initial, final = 0.898893 0.898893 Final line search alpha, max atom move = 1.06094e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016416 | 0.016416 | 0.016416 | 0.0 | 84.93 Neigh | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 3.90 Comm | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001519 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3897 -515.23534 -515.23534 720.3328 -445.37342 158.68443 2447.6874 -515.23534 0 3900 -515.24384 -515.24384 1103.1302 446.4027 -1693.3107 4556.2986 -515.24384 0 3911 -515.25891 -515.25891 410.28317 115.79503 751.81981 363.23468 -515.25891 0 Loop time of 0.051945 on 1 procs for 14 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 = -515.235338875 -515.258905748 -515.258905748 Force two-norm initial, final = 2.10734 0.696419 Force max component initial, final = 1.93579 0.59489 Final line search alpha, max atom move = 1.60311e-08 9.53674e-09 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035375 | 0.035375 | 0.035375 | 0.0 | 68.10 Neigh | 0.010256 | 0.010256 | 0.010256 | 0.0 | 19.74 Comm | 0.002059 | 0.002059 | 0.002059 | 0.0 | 3.96 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.10 Other | | 0.004182 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3911 -515.1518 -515.1518 698.58415 -179.2797 761.02449 1514.0077 -515.1518 0 3928 -515.16373 -515.16373 106.52881 194.3422 91.947064 33.297164 -515.16373 0 Loop time of 0.043617 on 1 procs for 17 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.151800267 -515.163729731 -515.163729731 Force two-norm initial, final = 1.43583 0.224709 Force max component initial, final = 1.19778 0.153862 Final line search alpha, max atom move = 2.34146e-07 3.60263e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033208 | 0.033208 | 0.033208 | 0.0 | 76.14 Neigh | 0.0052352 | 0.0052352 | 0.0052352 | 0.0 | 12.00 Comm | 0.001523 | 0.001523 | 0.001523 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.11 Other | | 0.003603 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3928 -515.07222 -515.07222 373.52131 9.7306428 78.343973 1032.4893 -515.07222 0 3948 -515.08031 -515.08031 235.15846 381.78801 135.48901 188.19837 -515.08031 0 Loop time of 0.0516121 on 1 procs for 20 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.072223545 -515.080308166 -515.080308166 Force two-norm initial, final = 0.864047 0.368303 Force max component initial, final = 0.817233 0.302293 Final line search alpha, max atom move = 5.26069e-08 1.59027e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033732 | 0.033732 | 0.033732 | 0.0 | 65.36 Neigh | 0.012199 | 0.012199 | 0.012199 | 0.0 | 23.64 Comm | 0.0019896 | 0.0019896 | 0.0019896 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003651 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3948 -515.00511 -515.00511 485.96904 301.45257 109.51687 1046.9377 -515.00511 0 3968 -515.01255 -515.01255 32.193122 0.97278551 34.14667 61.45991 -515.01255 0 Loop time of 0.053463 on 1 procs for 20 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.005106719 -515.012554434 -515.012554434 Force two-norm initial, final = 0.916964 0.0924905 Force max component initial, final = 0.828838 0.0486618 Final line search alpha, max atom move = 8.86404e-07 4.3134e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036198 | 0.036198 | 0.036198 | 0.0 | 67.71 Neigh | 0.011116 | 0.011116 | 0.011116 | 0.0 | 20.79 Comm | 0.0020003 | 0.0020003 | 0.0020003 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.004104 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3968 -514.95769 -514.95769 236.83028 -24.549241 2.5298787 732.5102 -514.95769 0 3978 -514.95972 -514.95972 -64.35642 -87.057357 -143.44236 37.43046 -514.95972 0 Loop time of 0.034714 on 1 procs for 10 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.957688741 -514.959719524 -514.959719524 Force two-norm initial, final = 0.614421 0.175489 Force max component initial, final = 0.580152 0.113631 Final line search alpha, max atom move = 4.0723e-07 4.62739e-08 Iterations, force evaluations = 10 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024606 | 0.024606 | 0.024606 | 0.0 | 70.88 Neigh | 0.0061374 | 0.0061374 | 0.0061374 | 0.0 | 17.68 Comm | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.11 Other | | 0.002592 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3978 -514.92304 -514.92304 82.900414 -102.74141 -172.68849 524.13114 -514.92304 0 4000 -514.92739 -514.92739 -381.2509 -138.56469 -1025.8375 20.649527 -514.92739 0 4007 -514.92815 -514.92815 101.10413 -11.773207 121.22181 193.86379 -514.92815 0 Loop time of 0.0533471 on 1 procs for 29 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 = -514.923043479 -514.928147678 -514.928147678 Force two-norm initial, final = 0.490429 0.196551 Force max component initial, final = 0.41521 0.153569 Final line search alpha, max atom move = 2.48403e-07 3.8147e-08 Iterations, force evaluations = 29 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03909 | 0.03909 | 0.03909 | 0.0 | 73.27 Neigh | 0.0082371 | 0.0082371 | 0.0082371 | 0.0 | 15.44 Comm | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 3.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.003982 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4007 -514.91044 -514.91044 186.63284 -15.782371 100.73488 474.94603 -514.91044 0 4016 -514.9113 -514.9113 365.60204 375.05716 125.79042 595.95853 -514.9113 0 Loop time of 0.027858 on 1 procs for 9 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 = -514.910436528 -514.911298824 -514.911298824 Force two-norm initial, final = 0.401491 0.570922 Force max component initial, final = 0.376285 0.472131 Final line search alpha, max atom move = 2.15059e-08 1.01536e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020319 | 0.020319 | 0.020319 | 0.0 | 72.94 Neigh | 0.0046577 | 0.0046577 | 0.0046577 | 0.0 | 16.72 Comm | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.001884 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4016 -514.91096 -514.91096 396.30182 392.29442 118.09627 678.51477 -514.91096 0 4017 -514.91096 -514.91096 396.30182 392.29442 118.09627 678.51477 -514.91096 0 Loop time of 0.020159 on 1 procs for 1 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 = -514.910958358 -514.910958358 -514.910958358 Force two-norm initial, final = 0.632008 0.632008 Force max component initial, final = 0.537529 0.537529 Final line search alpha, max atom move = 1.77418e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016823 | 0.016823 | 0.016823 | 0.0 | 83.45 Neigh | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 4.79 Comm | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001672 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4017 -514.92772 -514.92772 369.26617 429.30485 122.75646 555.73718 -514.92772 0 4018 -514.92772 -514.92772 369.26617 429.30485 122.75646 555.73718 -514.92772 0 Loop time of 0.016989 on 1 procs for 1 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 = -514.927715216 -514.927715216 -514.927715216 Force two-norm initial, final = 0.568509 0.568509 Force max component initial, final = 0.440263 0.440263 Final line search alpha, max atom move = 2.16615e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014323 | 0.014323 | 0.014323 | 0.0 | 84.31 Neigh | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 4.73 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001333 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4018 -514.96124 -514.96124 277.93761 472.44777 136.40512 224.95994 -514.96124 0 4019 -514.96124 -514.96124 277.93761 472.44777 136.40512 224.95994 -514.96124 0 Loop time of 0.020179 on 1 procs for 1 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.961241669 -514.961241669 -514.961241669 Force two-norm initial, final = 0.449016 0.449016 Force max component initial, final = 0.37428 0.37428 Final line search alpha, max atom move = 5.09605e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017718 | 0.017718 | 0.017718 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.00182 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4019 -515.01042 -515.01042 116.86011 508.60232 151.28407 -309.30606 -515.01042 0 4027 -515.01294 -515.01294 117.02526 177.02452 129.44279 44.608468 -515.01294 0 Loop time of 0.034307 on 1 procs for 8 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.01041636 -515.012944268 -515.012944268 Force two-norm initial, final = 0.560772 0.197844 Force max component initial, final = 0.402922 0.140215 Final line search alpha, max atom move = 2.04455e-07 2.86676e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024656 | 0.024656 | 0.024656 | 0.0 | 71.87 Neigh | 0.0056424 | 0.0056424 | 0.0056424 | 0.0 | 16.45 Comm | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002785 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4027 -515.07867 -515.07867 -104.46613 235.3205 141.46378 -690.18268 -515.07867 0 4029 -515.07881 -515.07881 125.82342 110.48327 97.961817 169.02518 -515.07881 0 Loop time of 0.022646 on 1 procs for 2 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.078671709 -515.078812655 -515.078812655 Force two-norm initial, final = 0.633683 0.293975 Force max component initial, final = 0.546724 0.133914 Final line search alpha, max atom move = 7.66438e-08 1.02637e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018797 | 0.018797 | 0.018797 | 0.0 | 83.01 Neigh | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 5.08 Comm | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001938 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4029 -515.15434 -515.15434 -123.83181 219.4871 101.06016 -692.04269 -515.15434 0 4046 -515.16545 -515.16545 49.562254 -21.370215 -4.7448363 174.80181 -515.16545 0 Loop time of 0.0516188 on 1 procs for 17 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 = -515.154335273 -515.165446398 -515.165446398 Force two-norm initial, final = 0.737985 0.160822 Force max component initial, final = 0.548122 0.138453 Final line search alpha, max atom move = 2.75523e-07 3.8147e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036794 | 0.036794 | 0.036794 | 0.0 | 71.28 Neigh | 0.008739 | 0.008739 | 0.008739 | 0.0 | 16.93 Comm | 0.001853 | 0.001853 | 0.001853 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.004188 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4046 -515.25571 -515.25571 -219.07539 201.46155 -15.67664 -843.01108 -515.25571 0 4053 -515.25883 -515.25883 -5.9132511 -148.06202 -140.61656 270.93883 -515.25883 0 Loop time of 0.034353 on 1 procs for 7 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.255711406 -515.25883261 -515.25883261 Force two-norm initial, final = 0.733204 0.296997 Force max component initial, final = 0.667467 0.214563 Final line search alpha, max atom move = 6.96655e-08 1.49477e-08 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025609 | 0.025609 | 0.025609 | 0.0 | 74.55 Neigh | 0.0048139 | 0.0048139 | 0.0048139 | 0.0 | 14.01 Comm | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002761 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4053 -515.35311 -515.35311 -298.2819 96.657651 -164.83966 -826.6637 -515.35311 0 4055 -515.35341 -515.35341 230.66936 322.21965 231.49293 138.29551 -515.35341 0 Loop time of 0.0235519 on 1 procs for 2 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.353111278 -515.353414604 -515.353414604 Force two-norm initial, final = 0.736694 0.450245 Force max component initial, final = 0.654383 0.254982 Final line search alpha, max atom move = 3.38992e-08 8.64367e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019669 | 0.019669 | 0.019669 | 0.0 | 83.51 Neigh | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 4.87 Comm | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.002021 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4055 -515.44168 -515.44168 -79.907374 505.91487 198.75451 -944.3915 -515.44168 0 4061 -515.45558 -515.45558 2.6880532 227.89047 -236.37477 16.548459 -515.45558 0 Loop time of 0.0229771 on 1 procs for 6 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.441677907 -515.455580929 -515.455580929 Force two-norm initial, final = 1.03013 0.373591 Force max component initial, final = 0.747349 0.186992 Final line search alpha, max atom move = 7.49502e-08 1.40151e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01965 | 0.01965 | 0.01965 | 0.0 | 85.52 Neigh | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 3.25 Comm | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.001894 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4061 -515.54453 -515.54453 -349.78516 339.56909 -274.94784 -1113.9767 -515.54453 0 4069 -515.55924 -515.55924 210.85843 117.42124 116.16126 398.99279 -515.55924 0 Loop time of 0.0325091 on 1 procs for 8 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 = -515.544533204 -515.559238471 -515.559238471 Force two-norm initial, final = 1.04541 0.452998 Force max component initial, final = 0.881345 0.315686 Final line search alpha, max atom move = 4.0842e-08 1.28933e-08 Iterations, force evaluations = 8 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026069 | 0.026069 | 0.026069 | 0.0 | 80.19 Neigh | 0.0026338 | 0.0026338 | 0.0026338 | 0.0 | 8.10 Comm | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002755 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4069 -515.6476 -515.6476 -151.63813 180.61621 96.895418 -732.42602 -515.6476 0 4071 -515.64769 -515.64769 196.16997 178.14181 163.22066 247.14743 -515.64769 0 Loop time of 0.019763 on 1 procs for 2 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.647595457 -515.647688601 -515.647688601 Force two-norm initial, final = 0.674738 0.411121 Force max component initial, final = 0.579143 0.195448 Final line search alpha, max atom move = 5.00717e-08 9.78643e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016602 | 0.016602 | 0.016602 | 0.0 | 84.01 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 3.71 Comm | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001795 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4071 -515.71647 -515.71647 -101.71671 181.71707 181.86507 -668.73225 -515.71647 0 4077 -515.73267 -515.73267 231.22344 570.58662 512.92521 -389.8415 -515.73267 0 Loop time of 0.0284538 on 1 procs for 6 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 = -515.716467344 -515.732669148 -515.732669148 Force two-norm initial, final = 0.723399 0.764336 Force max component initial, final = 0.528672 0.450932 Final line search alpha, max atom move = 1.74475e-08 7.86765e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02319 | 0.02319 | 0.02319 | 0.0 | 81.50 Neigh | 0.001971 | 0.001971 | 0.001971 | 0.0 | 6.93 Comm | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002362 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4077 -515.78545 -515.78545 0.75393972 521.76561 581.08954 -1100.5933 -515.78545 0 4082 -515.79706 -515.79706 114.41075 513.87074 -271.12322 100.48473 -515.79706 0 Loop time of 0.024168 on 1 procs for 5 steps with 116 atoms 115.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.785449236 -515.797058547 -515.797058547 Force two-norm initial, final = 1.11886 0.650305 Force max component initial, final = 0.869747 0.406015 Final line search alpha, max atom move = 2.35393e-08 9.5573e-09 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019845 | 0.019845 | 0.019845 | 0.0 | 82.11 Neigh | 0.001519 | 0.001519 | 0.001519 | 0.0 | 6.29 Comm | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002024 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19400 ave 19400 max 19400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19400 Ave neighs/atom = 167.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4082 -515.82272 -515.82272 -24.815279 371.63765 -167.03564 -279.04785 -515.82272 0 4087 -515.82999 -515.82999 196.42253 94.113745 77.340601 417.81325 -515.82999 0 Loop time of 0.0252612 on 1 procs for 5 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.822723792 -515.829988903 -515.829988903 Force two-norm initial, final = 0.631164 0.400692 Force max component initial, final = 0.293636 0.330145 Final line search alpha, max atom move = 4.22008e-08 1.39324e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02027 | 0.02027 | 0.02027 | 0.0 | 80.24 Neigh | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 7.78 Comm | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002184 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4087 -515.8261 -515.8261 146.62321 -153.74421 211.04641 382.56743 -515.8261 0 4088 -515.8261 -515.8261 146.62321 -153.74421 211.04641 382.56743 -515.8261 0 Loop time of 0.024869 on 1 procs for 1 steps with 116 atoms 112.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.826098032 -515.826098032 -515.826098032 Force two-norm initial, final = 0.421144 0.421144 Force max component initial, final = 0.302216 0.302216 Final line search alpha, max atom move = 6.3112e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020536 | 0.020536 | 0.020536 | 0.0 | 82.58 Neigh | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 4.55 Comm | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.002368 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4088 -515.79365 -515.79365 194.36613 -470.62571 368.00476 685.71935 -515.79365 0 4100 -515.80241 -515.80241 -213.52418 -1237.2209 65.225273 531.4231 -515.80241 0 4106 -515.80404 -515.80404 205.72872 122.83763 78.038645 416.30988 -515.80404 0 Loop time of 0.0432501 on 1 procs for 18 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.79364932 -515.804042767 -515.804042767 Force two-norm initial, final = 0.752475 0.3733 Force max component initial, final = 0.541697 0.328834 Final line search alpha, max atom move = 5.80033e-08 1.90735e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03194 | 0.03194 | 0.03194 | 0.0 | 73.85 Neigh | 0.006217 | 0.006217 | 0.006217 | 0.0 | 14.37 Comm | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 3.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.10 Other | | 0.003486 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4106 -515.74733 -515.74733 350.64891 -228.99027 258.70214 1022.2349 -515.74733 0 4139 -515.74969 -515.74969 249.882 -71.288155 668.58729 152.34688 -515.74969 0 Loop time of 0.0769799 on 1 procs for 33 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.747332367 -515.749692484 -515.749692484 Force two-norm initial, final = 0.868034 0.552445 Force max component initial, final = 0.80749 0.528272 Final line search alpha, max atom move = 3.61054e-08 1.90735e-08 Iterations, force evaluations = 33 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064015 | 0.064015 | 0.064015 | 0.0 | 83.16 Neigh | 0.0035679 | 0.0035679 | 0.0035679 | 0.0 | 4.63 Comm | 0.0024238 | 0.0024238 | 0.0024238 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.11 Other | | 0.006892 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4139 -515.69133 -515.69133 512.19402 18.865446 639.3019 878.41471 -515.69133 0 4140 -515.69133 -515.69133 512.19402 18.865446 639.3019 878.41471 -515.69133 0 Loop time of 0.025058 on 1 procs for 1 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 = -515.691332841 -515.691332841 -515.691332841 Force two-norm initial, final = 0.883531 0.883531 Force max component initial, final = 0.693934 0.693934 Final line search alpha, max atom move = 1.3743e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020763 | 0.020763 | 0.020763 | 0.0 | 82.86 Neigh | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 4.79 Comm | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.002254 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4140 -515.60747 -515.60747 764.31056 -333.54232 814.48248 1811.9915 -515.60747 0 4152 -515.61504 -515.61504 44.181708 41.464646 2.1165483 88.96393 -515.61504 0 Loop time of 0.0368791 on 1 procs for 12 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.607471401 -515.615037997 -515.615037997 Force two-norm initial, final = 1.65262 0.134436 Force max component initial, final = 1.43144 0.070276 Final line search alpha, max atom move = 6.3346e-07 4.4517e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026663 | 0.026663 | 0.026663 | 0.0 | 72.30 Neigh | 0.0059891 | 0.0059891 | 0.0059891 | 0.0 | 16.24 Comm | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002888 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4152 -515.52941 -515.52941 311.22904 -294.13535 162.90096 1064.9215 -515.52941 0 4163 -515.53418 -515.53418 67.991741 290.93654 110.13984 -197.10116 -515.53418 0 Loop time of 0.0650702 on 1 procs for 11 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.529413843 -515.534176446 -515.534176446 Force two-norm initial, final = 0.945122 0.311804 Force max component initial, final = 0.841673 0.230058 Final line search alpha, max atom move = 8.29073e-08 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034747 | 0.034747 | 0.034747 | 0.0 | 53.40 Neigh | 0.0094068 | 0.0094068 | 0.0094068 | 0.0 | 14.46 Comm | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.09 Other | | 0.01913 | | | 29.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4163 -515.45272 -515.45272 347.11999 19.776099 254.44135 767.14254 -515.45272 0 4164 -515.45272 -515.45272 347.11999 19.776099 254.44135 767.14254 -515.45272 0 Loop time of 0.0462081 on 1 procs for 1 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.45272433 -515.45272433 -515.45272433 Force two-norm initial, final = 0.720393 0.720393 Force max component initial, final = 0.606447 0.606447 Final line search alpha, max atom move = 1.57256e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038762 | 0.038762 | 0.038762 | 0.0 | 83.89 Neigh | 0.0047817 | 0.0047817 | 0.0047817 | 0.0 | 10.35 Comm | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.05 Other | | 0.001954 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4164 -515.37725 -515.37725 647.2931 -164.19658 394.36131 1711.7146 -515.37725 0 4185 -515.391 -515.391 254.87806 41.107633 631.76543 91.761124 -515.391 0 Loop time of 0.0735099 on 1 procs for 21 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 = -515.377249014 -515.390997661 -515.390997661 Force two-norm initial, final = 1.5042 0.513719 Force max component initial, final = 1.35316 0.499685 Final line search alpha, max atom move = 3.70512e-08 1.85139e-08 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044812 | 0.044812 | 0.044812 | 0.0 | 60.96 Neigh | 0.01389 | 0.01389 | 0.01389 | 0.0 | 18.90 Comm | 0.0063567 | 0.0063567 | 0.0063567 | 0.0 | 8.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.08 Other | | 0.008395 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4185 -515.33524 -515.33524 517.77795 -38.667877 728.85462 863.14712 -515.33524 0 4186 -515.33524 -515.33524 517.77795 -38.667877 728.85462 863.14712 -515.33524 0 Loop time of 0.025533 on 1 procs for 1 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 = -515.335244786 -515.335244786 -515.335244786 Force two-norm initial, final = 0.927266 0.927266 Force max component initial, final = 0.682595 0.682595 Final line search alpha, max atom move = 1.39713e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0211 | 0.0211 | 0.0211 | 0.0 | 82.64 Neigh | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 4.66 Comm | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002418 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4186 -515.29297 -515.29297 738.66931 -88.360082 807.5757 1496.7923 -515.29297 0 4188 -515.293 -515.293 178.40494 -385.99307 251.43556 669.77233 -515.293 0 Loop time of 0.029671 on 1 procs for 2 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 = -515.29297139 -515.293001104 -515.293001104 Force two-norm initial, final = 1.40101 0.749345 Force max component initial, final = 1.18369 0.529725 Final line search alpha, max atom move = 1.80032e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023789 | 0.023789 | 0.023789 | 0.0 | 80.18 Neigh | 0.0022821 | 0.0022821 | 0.0022821 | 0.0 | 7.69 Comm | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002612 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4188 -515.26571 -515.26571 335.10779 -417.60207 302.33493 1120.5905 -515.26571 0 4189 -515.26571 -515.26571 335.10779 -417.60207 302.33493 1120.5905 -515.26571 0 Loop time of 0.021116 on 1 procs for 1 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.26571454 -515.26571454 -515.26571454 Force two-norm initial, final = 1.08556 1.08556 Force max component initial, final = 0.886468 0.886468 Final line search alpha, max atom move = 5.37907e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017759 | 0.017759 | 0.017759 | 0.0 | 84.10 Neigh | 0.000983 | 0.000983 | 0.000983 | 0.0 | 4.66 Comm | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.13 Other | | 0.001718 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4189 -515.25393 -515.25393 425.72708 -422.07914 321.30373 1377.9566 -515.25393 0 4190 -515.25393 -515.25393 425.72708 -422.07914 321.30373 1377.9566 -515.25393 0 Loop time of 0.025703 on 1 procs for 1 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.253933044 -515.253933044 -515.253933044 Force two-norm initial, final = 1.27601 1.27601 Force max component initial, final = 1.09006 1.09006 Final line search alpha, max atom move = 4.3744e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021207 | 0.021207 | 0.021207 | 0.0 | 82.51 Neigh | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 4.83 Comm | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.002435 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4190 -515.25798 -515.25798 448.54214 -392.874 306.65236 1431.8481 -515.25798 0 4191 -515.25798 -515.25798 448.54214 -392.874 306.65236 1431.8481 -515.25798 0 Loop time of 0.0216489 on 1 procs for 1 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 = -515.257983351 -515.257983351 -515.257983351 Force two-norm initial, final = 1.298 1.298 Force max component initial, final = 1.1327 1.1327 Final line search alpha, max atom move = 4.20976e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01833 | 0.01833 | 0.01833 | 0.0 | 84.67 Neigh | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 3.57 Comm | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001879 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4191 -515.27805 -515.27805 402.59442 -336.94584 260.35106 1284.3781 -515.27805 0 4192 -515.27805 -515.27805 402.59442 -336.94584 260.35106 1284.3781 -515.27805 0 Loop time of 0.0193141 on 1 procs for 1 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.278052344 -515.278052344 -515.278052344 Force two-norm initial, final = 1.15211 1.15211 Force max component initial, final = 1.01604 1.01604 Final line search alpha, max atom move = 9.38623e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016317 | 0.016317 | 0.016317 | 0.0 | 84.48 Neigh | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 4.15 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001593 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4192 -515.31391 -515.31391 289.96617 -260.24518 188.68314 941.46054 -515.31391 0 4193 -515.31391 -515.31391 289.96617 -260.24518 188.68314 941.46054 -515.31391 0 Loop time of 0.0205321 on 1 procs for 1 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 = -515.313909074 -515.313909074 -515.313909074 Force two-norm initial, final = 0.84527 0.84527 Force max component initial, final = 0.744763 0.744763 Final line search alpha, max atom move = 1.28051e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01738 | 0.01738 | 0.01738 | 0.0 | 84.65 Neigh | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 3.83 Comm | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001716 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4193 -515.3645 -515.3645 126.62154 -152.20989 98.730466 433.34404 -515.3645 0 4194 -515.3645 -515.3645 126.62154 -152.20989 98.730466 433.34404 -515.3645 0 Loop time of 0.0273359 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.36450474 -515.36450474 -515.36450474 Force two-norm initial, final = 0.407683 0.407683 Force max component initial, final = 0.342806 0.342806 Final line search alpha, max atom move = 5.56392e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022924 | 0.022924 | 0.022924 | 0.0 | 83.86 Neigh | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 4.42 Comm | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.002378 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4194 -515.42707 -515.42707 -59.890519 17.65777 0.12798863 -197.45732 -515.42707 0 4197 -515.42716 -515.42716 10.715872 -56.682679 -44.799366 133.62966 -515.42716 0 Loop time of 0.0309739 on 1 procs for 3 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.427068584 -515.427158174 -515.427158174 Force two-norm initial, final = 0.20957 0.181595 Force max component initial, final = 0.156203 0.105719 Final line search alpha, max atom move = 1.88283e-07 1.9905e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024799 | 0.024799 | 0.024799 | 0.0 | 80.07 Neigh | 0.0023756 | 0.0023756 | 0.0023756 | 0.0 | 7.67 Comm | 0.001004 | 0.001004 | 0.001004 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.11 Other | | 0.00276 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4197 -515.49694 -515.49694 -181.91685 181.9608 -152.68454 -575.02682 -515.49694 0 4200 -515.49802 -515.49802 441.8203 896.36971 1218.5502 -789.45899 -515.49802 0 4211 -515.49992 -515.49992 56.847306 86.768847 62.950501 20.82257 -515.49992 0 Loop time of 0.0406611 on 1 procs for 14 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 = -515.496941082 -515.499919845 -515.499919845 Force two-norm initial, final = 0.576951 0.0971893 Force max component initial, final = 0.454869 0.0686187 Final line search alpha, max atom move = 9.59421e-07 6.58343e-08 Iterations, force evaluations = 14 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028863 | 0.028863 | 0.028863 | 0.0 | 70.99 Neigh | 0.0073035 | 0.0073035 | 0.0073035 | 0.0 | 17.96 Comm | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 3.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002998 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4211 -515.57415 -515.57415 -146.80993 372.4955 -63.663143 -749.26214 -515.57415 0 4213 -515.57439 -515.57439 169.29424 195.94356 123.47342 188.46574 -515.57439 0 Loop time of 0.0590858 on 1 procs for 2 steps with 116 atoms 27.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.57414598 -515.574386055 -515.574386055 Force two-norm initial, final = 0.704062 0.332443 Force max component initial, final = 0.592576 0.154915 Final line search alpha, max atom move = 8.82171e-08 1.36661e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055747 | 0.055747 | 0.055747 | 0.0 | 94.35 Neigh | 0.001086 | 0.001086 | 0.001086 | 0.0 | 1.84 Comm | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.04 Other | | 0.001635 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4213 -515.64318 -515.64318 -38.652065 456.5169 -11.304426 -561.16867 -515.64318 0 4218 -515.64975 -515.64975 324.87247 449.87722 30.899562 493.84063 -515.64975 0 Loop time of 0.0511272 on 1 procs for 5 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.643180741 -515.649745274 -515.649745274 Force two-norm initial, final = 0.717365 0.548641 Force max component initial, final = 0.443734 0.390526 Final line search alpha, max atom move = 3.14286e-08 1.22737e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046354 | 0.046354 | 0.046354 | 0.0 | 90.66 Neigh | 0.0021007 | 0.0021007 | 0.0021007 | 0.0 | 4.11 Comm | 0.000741 | 0.000741 | 0.000741 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.001905 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4218 -515.71143 -515.71143 130.01723 708.10513 -110.97671 -207.07672 -515.71143 0 4221 -515.71154 -515.71154 200.57082 -6.977992 279.861 328.82945 -515.71154 0 Loop time of 0.0454721 on 1 procs for 3 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 = -515.71143202 -515.711540309 -515.711540309 Force two-norm initial, final = 0.650894 0.437435 Force max component initial, final = 0.559748 0.259977 Final line search alpha, max atom move = 4.78373e-08 1.24366e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042324 | 0.042324 | 0.042324 | 0.0 | 93.08 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 1.67 Comm | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.07 Other | | 0.001727 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4221 -515.75505 -515.75505 56.142074 218.54211 153.81576 -203.93164 -515.75505 0 4228 -515.76256 -515.76256 155.163 157.76999 233.91652 73.802497 -515.76256 0 Loop time of 0.057755 on 1 procs for 7 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 = -515.755051819 -515.762560918 -515.762560918 Force two-norm initial, final = 0.470125 0.305178 Force max component initial, final = 0.172747 0.184879 Final line search alpha, max atom move = 9.3816e-08 1.73447e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032809 | 0.032809 | 0.032809 | 0.0 | 56.81 Neigh | 0.014982 | 0.014982 | 0.014982 | 0.0 | 25.94 Comm | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.04 Other | | 0.008798 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4228 -515.78536 -515.78536 71.762909 350.07376 122.84222 -257.62725 -515.78536 0 4229 -515.78536 -515.78536 71.762909 350.07376 122.84222 -257.62725 -515.78536 0 Loop time of 0.0248549 on 1 procs for 1 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 = -515.785357185 -515.785357185 -515.785357185 Force two-norm initial, final = 0.409039 0.409039 Force max component initial, final = 0.27666 0.27666 Final line search alpha, max atom move = 6.89419e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023051 | 0.023051 | 0.023051 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.05 Other | | 0.001356 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4229 -515.77974 -515.77974 56.228717 440.45324 38.175034 -309.94212 -515.77974 0 4230 -515.77974 -515.77974 56.228717 440.45324 38.175034 -309.94212 -515.77974 0 Loop time of 0.04036 on 1 procs for 1 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 = -515.779736573 -515.779736573 -515.779736573 Force two-norm initial, final = 0.475898 0.475898 Force max component initial, final = 0.348086 0.348086 Final line search alpha, max atom move = 5.47953e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038421 | 0.038421 | 0.038421 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.06 Other | | 0.001432 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4230 -515.74478 -515.74478 116.88133 421.5027 -13.625815 -57.23291 -515.74478 0 4231 -515.74478 -515.74478 116.88133 421.5027 -13.625815 -57.23291 -515.74478 0 Loop time of 0.0444221 on 1 procs for 1 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.744784709 -515.744784709 -515.744784709 Force two-norm initial, final = 0.419838 0.419838 Force max component initial, final = 0.33311 0.33311 Final line search alpha, max atom move = 5.72589e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03211 | 0.03211 | 0.03211 | 0.0 | 72.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.06 Other | | 0.01168 | | | 26.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4231 -515.6816 -515.6816 273.87824 319.9415 -22.155613 523.84883 -515.6816 0 4235 -515.68161 -515.68161 216.90438 260.95073 -52.93886 442.70127 -515.68161 0 Loop time of 0.04285 on 1 procs for 4 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.681602058 -515.681611082 -515.681611082 Force two-norm initial, final = 0.619943 0.561328 Force max component initial, final = 0.413993 0.349867 Final line search alpha, max atom move = 2.72582e-08 9.53674e-09 Iterations, force evaluations = 4 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034411 | 0.034411 | 0.034411 | 0.0 | 80.31 Neigh | 0.0038316 | 0.0038316 | 0.0038316 | 0.0 | 8.94 Comm | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.003241 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4235 -515.59323 -515.59323 477.40059 106.50939 -16.596783 1342.2892 -515.59323 0 4237 -515.59323 -515.59323 477.38271 106.49798 -16.606154 1342.2563 -515.59323 0 Loop time of 0.0451589 on 1 procs for 2 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 = -515.593227905 -515.593227919 -515.593227919 Force two-norm initial, final = 1.23481 1.23479 Force max component initial, final = 1.06083 1.06081 Final line search alpha, max atom move = 4.49504e-09 4.76837e-09 Iterations, force evaluations = 2 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037208 | 0.037208 | 0.037208 | 0.0 | 82.39 Neigh | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 3.86 Comm | 0.001313 | 0.001313 | 0.001313 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.09 Other | | 0.004856 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4237 -515.48398 -515.48398 820.99908 -103.26334 49.872479 2516.3881 -515.48398 0 4244 -515.50832 -515.50832 59.083327 121.5263 120.49795 -64.774272 -515.50832 0 Loop time of 0.0236409 on 1 procs for 7 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 = -515.483977094 -515.508319057 -515.508319057 Force two-norm initial, final = 2.20589 0.230944 Force max component initial, final = 1.98874 0.0961194 Final line search alpha, max atom move = 1.95009e-07 1.87442e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018103 | 0.018103 | 0.018103 | 0.0 | 76.58 Neigh | 0.003077 | 0.003077 | 0.003077 | 0.0 | 13.02 Comm | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.001651 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4244 -515.40208 -515.40208 389.14306 -122.25718 186.38625 1103.3001 -515.40208 0 4251 -515.40838 -515.40838 165.16911 142.292 203.02412 150.19122 -515.40838 0 Loop time of 0.028434 on 1 procs for 7 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 = -515.402081226 -515.408380774 -515.408380774 Force two-norm initial, final = 0.969929 0.2843 Force max component initial, final = 0.872434 0.160573 Final line search alpha, max atom move = 1.22983e-07 1.97478e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023699 | 0.023699 | 0.023699 | 0.0 | 83.35 Neigh | 0.001554 | 0.001554 | 0.001554 | 0.0 | 5.47 Comm | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.002311 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4251 -515.30361 -515.30361 466.03807 -150.25665 250.27989 1298.091 -515.30361 0 4252 -515.30361 -515.30361 466.03807 -150.25665 250.27989 1298.091 -515.30361 0 Loop time of 0.0180249 on 1 procs for 1 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 = -515.303613873 -515.303613873 -515.303613873 Force two-norm initial, final = 1.09046 1.09046 Force max component initial, final = 1.02671 1.02671 Final line search alpha, max atom move = 9.28863e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01537 | 0.01537 | 0.01537 | 0.0 | 85.27 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 4.23 Comm | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.00136 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4252 -515.19635 -515.19635 757.31124 -469.09703 274.64691 2466.3838 -515.19635 0 4283 -515.21686 -515.21686 37.585276 24.634302 28.590501 59.531026 -515.21686 0 Loop time of 0.0544531 on 1 procs for 31 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 = -515.196352845 -515.216862863 -515.216862863 Force two-norm initial, final = 2.08087 0.0970638 Force max component initial, final = 1.95076 0.0470777 Final line search alpha, max atom move = 8.10298e-07 3.8147e-08 Iterations, force evaluations = 31 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038223 | 0.038223 | 0.038223 | 0.0 | 70.19 Neigh | 0.010194 | 0.010194 | 0.010194 | 0.0 | 18.72 Comm | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.004035 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4283 -515.12873 -515.12873 295.7409 -168.96974 20.50489 1035.6876 -515.12873 0 4299 -515.13325 -515.13325 -60.295338 -12.259518 -74.561619 -94.064878 -515.13325 0 Loop time of 0.038789 on 1 procs for 16 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 = -515.128728573 -515.133253149 -515.133253149 Force two-norm initial, final = 0.88728 0.137393 Force max component initial, final = 0.819679 0.0744427 Final line search alpha, max atom move = 6.34495e-07 4.72335e-08 Iterations, force evaluations = 16 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027257 | 0.027257 | 0.027257 | 0.0 | 70.27 Neigh | 0.0072913 | 0.0072913 | 0.0072913 | 0.0 | 18.80 Comm | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002776 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4299 -515.0616 -515.0616 176.53634 -104.95362 -103.37855 737.94118 -515.0616 0 4300 -515.06167 -515.06167 -184.89344 -190.78967 -191.50271 -172.38796 -515.06167 0 4314 -515.0655 -515.0655 136.54649 127.80182 113.37294 168.4647 -515.0655 0 Loop time of 0.039644 on 1 procs for 15 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.061599276 -515.065501155 -515.065501155 Force two-norm initial, final = 0.632449 0.229653 Force max component initial, final = 0.584215 0.133361 Final line search alpha, max atom move = 1.24162e-07 1.65583e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026298 | 0.026298 | 0.026298 | 0.0 | 66.33 Neigh | 0.0091312 | 0.0091312 | 0.0091312 | 0.0 | 23.03 Comm | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 3.90 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002624 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4314 -515.01267 -515.01267 326.81181 83.731621 72.078957 824.62486 -515.01267 0 4337 -515.01724 -515.01724 140.37053 278.34336 -104.70614 247.47436 -515.01724 0 Loop time of 0.049284 on 1 procs for 23 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 = -515.012669439 -515.017235687 -515.017235687 Force two-norm initial, final = 0.674648 0.361303 Force max component initial, final = 0.652933 0.220461 Final line search alpha, max atom move = 4.79812e-08 1.0578e-08 Iterations, force evaluations = 23 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035728 | 0.035728 | 0.035728 | 0.0 | 72.49 Neigh | 0.0081909 | 0.0081909 | 0.0081909 | 0.0 | 16.62 Comm | 0.001754 | 0.001754 | 0.001754 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.10 Other | | 0.003564 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4337 -514.98391 -514.98391 268.11886 247.97252 -147.9902 704.37427 -514.98391 0 4350 -514.98521 -514.98521 30.059612 -13.168574 28.131675 75.215735 -514.98521 0 Loop time of 0.0301261 on 1 procs for 13 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.983907281 -514.985214721 -514.985214721 Force two-norm initial, final = 0.626428 0.0885675 Force max component initial, final = 0.557867 0.0595679 Final line search alpha, max atom move = 1.28372e-06 7.64687e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023866 | 0.023866 | 0.023866 | 0.0 | 79.22 Neigh | 0.003077 | 0.003077 | 0.003077 | 0.0 | 10.21 Comm | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002188 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4350 -514.9684 -514.9684 110.26376 -25.510415 0.1954429 356.10627 -514.9684 0 4360 -514.96895 -514.96895 159.05685 76.458787 159.86009 240.85167 -514.96895 0 Loop time of 0.031975 on 1 procs for 10 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 = -514.968402403 -514.968945758 -514.968945758 Force two-norm initial, final = 0.297068 0.243584 Force max component initial, final = 0.282083 0.190774 Final line search alpha, max atom move = 1.99959e-07 3.8147e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021348 | 0.021348 | 0.021348 | 0.0 | 66.77 Neigh | 0.0073018 | 0.0073018 | 0.0073018 | 0.0 | 22.84 Comm | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002112 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4360 -514.96863 -514.96863 195.19536 94.425198 154.19496 336.96591 -514.96863 0 4361 -514.96863 -514.96863 195.19536 94.425198 154.19496 336.96591 -514.96863 0 Loop time of 0.0171459 on 1 procs for 1 steps with 116 atoms 116.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.968625621 -514.968625621 -514.968625621 Force two-norm initial, final = 0.308761 0.308761 Force max component initial, final = 0.26692 0.26692 Final line search alpha, max atom move = 7.14576e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014094 | 0.014094 | 0.014094 | 0.0 | 82.20 Neigh | 0.0012 | 0.0012 | 0.0012 | 0.0 | 7.00 Comm | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001315 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4361 -514.98465 -514.98465 185.67986 142.23992 171.88985 242.9098 -514.98465 0 4362 -514.98465 -514.98465 185.67986 142.23992 171.88985 242.9098 -514.98465 0 Loop time of 0.0189159 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.984645824 -514.984645824 -514.984645824 Force two-norm initial, final = 0.267055 0.267055 Force max component initial, final = 0.192416 0.192416 Final line search alpha, max atom move = 9.91264e-08 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01555 | 0.01555 | 0.01555 | 0.0 | 82.21 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 5.96 Comm | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001657 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4362 -515.01685 -515.01685 119.5457 203.4279 204.25824 -49.049027 -515.01685 0 4387 -515.01727 -515.01727 44.442452 73.990728 90.218247 -30.88162 -515.01727 0 Loop time of 0.063971 on 1 procs for 25 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 = -515.016848964 -515.01726849 -515.01726849 Force two-norm initial, final = 0.26319 0.106366 Force max component initial, final = 0.161799 0.071464 Final line search alpha, max atom move = 6.24481e-07 4.4628e-08 Iterations, force evaluations = 25 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053937 | 0.053937 | 0.053937 | 0.0 | 84.31 Neigh | 0.0023198 | 0.0023198 | 0.0023198 | 0.0 | 3.63 Comm | 0.0019341 | 0.0019341 | 0.0019341 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.11 Other | | 0.00571 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4387 -515.06579 -515.06579 -90.023194 136.29373 123.71237 -530.07568 -515.06579 0 4390 -515.06595 -515.06595 83.918541 78.540272 77.252261 95.963089 -515.06595 0 Loop time of 0.0218801 on 1 procs for 3 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 = -515.06578979 -515.065947345 -515.065947345 Force two-norm initial, final = 0.471079 0.193233 Force max component initial, final = 0.419892 0.0760245 Final line search alpha, max atom move = 2.50886e-07 1.90735e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017842 | 0.017842 | 0.017842 | 0.0 | 81.55 Neigh | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 7.16 Comm | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.08 Other | | 0.001775 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4390 -515.12802 -515.12802 -107.2263 152.3856 102.02583 -576.09032 -515.12802 0 4392 -515.12824 -515.12824 186.01291 106.31826 110.75781 340.96266 -515.12824 0 Loop time of 0.018899 on 1 procs for 2 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.128017988 -515.128235173 -515.128235173 Force two-norm initial, final = 0.586834 0.448399 Force max component initial, final = 0.456294 0.270098 Final line search alpha, max atom move = 3.14155e-08 8.48527e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015947 | 0.015947 | 0.015947 | 0.0 | 84.38 Neigh | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 4.81 Comm | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001462 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4392 -515.19985 -515.19985 -37.392574 224.02691 119.64987 -455.85451 -515.19985 0 4400 -515.21283 -515.21283 49.982742 699.62908 -850.27386 300.59301 -515.21283 0 4414 -515.21445 -515.21445 71.189194 77.992144 78.47843 57.097008 -515.21445 0 Loop time of 0.049576 on 1 procs for 22 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 = -515.199848838 -515.214449766 -515.214449766 Force two-norm initial, final = 0.688525 0.129197 Force max component initial, final = 0.360998 0.0621312 Final line search alpha, max atom move = 3.81087e-07 2.36774e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037577 | 0.037577 | 0.037577 | 0.0 | 75.80 Neigh | 0.0062573 | 0.0062573 | 0.0062573 | 0.0 | 12.62 Comm | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 3.40 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003993 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4414 -515.30125 -515.30125 -179.3421 306.99433 61.882005 -906.90265 -515.30125 0 4416 -515.30165 -515.30165 205.87464 213.48636 171.02683 233.11072 -515.30165 0 Loop time of 0.0191431 on 1 procs for 2 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 = -515.301254314 -515.301650666 -515.301650666 Force two-norm initial, final = 0.822331 0.422964 Force max component initial, final = 0.717946 0.18457 Final line search alpha, max atom move = 4.17774e-08 7.71085e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016266 | 0.016266 | 0.016266 | 0.0 | 84.97 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 4.02 Comm | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001549 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4416 -515.38707 -515.38707 -62.021209 437.30109 136.22411 -759.58883 -515.38707 0 4431 -515.4026 -515.4026 268.39271 264.17111 244.67091 296.33612 -515.4026 0 Loop time of 0.0369339 on 1 procs for 15 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.387074373 -515.402598832 -515.402598832 Force two-norm initial, final = 0.902618 0.401947 Force max component initial, final = 0.601189 0.234532 Final line search alpha, max atom move = 6.17456e-08 1.44813e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027581 | 0.027581 | 0.027581 | 0.0 | 74.68 Neigh | 0.005131 | 0.005131 | 0.005131 | 0.0 | 13.89 Comm | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.09 Other | | 0.002878 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4431 -515.49832 -515.49832 -66.529216 464.85774 186.65224 -851.09762 -515.49832 0 4433 -515.4985 -515.4985 74.84951 53.603787 18.816097 152.12865 -515.4985 0 Loop time of 0.0227239 on 1 procs for 2 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 = -515.498320473 -515.498503542 -515.498503542 Force two-norm initial, final = 0.823391 0.288341 Force max component initial, final = 0.673276 0.120379 Final line search alpha, max atom move = 1.11685e-07 1.34446e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019142 | 0.019142 | 0.019142 | 0.0 | 84.24 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 3.53 Comm | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.002063 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4433 -515.58341 -515.58341 -260.5842 172.63199 -37.252913 -917.13168 -515.58341 0 4441 -515.59251 -515.59251 427.83799 141.15577 807.47726 334.88095 -515.59251 0 Loop time of 0.028394 on 1 procs for 8 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 = -515.583405707 -515.592507686 -515.592507686 Force two-norm initial, final = 0.892731 0.734229 Force max component initial, final = 0.725449 0.638581 Final line search alpha, max atom move = 1.20969e-08 7.72484e-09 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023552 | 0.023552 | 0.023552 | 0.0 | 82.95 Neigh | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 5.56 Comm | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002368 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4441 -515.67029 -515.67029 108.4422 217.8976 772.12135 -664.69235 -515.67029 0 4459 -515.69014 -515.69014 94.881067 87.725082 18.033792 178.88433 -515.69014 0 Loop time of 0.0359089 on 1 procs for 18 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 = -515.670291751 -515.690142986 -515.690142986 Force two-norm initial, final = 0.893766 0.245286 Force max component initial, final = 0.610426 0.141461 Final line search alpha, max atom move = 1.56969e-07 2.2205e-08 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026147 | 0.026147 | 0.026147 | 0.0 | 72.81 Neigh | 0.0053558 | 0.0053558 | 0.0053558 | 0.0 | 14.92 Comm | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.003157 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4459 -515.7586 -515.7586 -170.49667 147.79503 27.182507 -686.46755 -515.7586 0 4461 -515.7587 -515.7587 208.88447 210.14569 185.68495 230.82277 -515.7587 0 Loop time of 0.0182581 on 1 procs for 2 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.758597595 -515.758698248 -515.758698248 Force two-norm initial, final = 0.628912 0.411117 Force max component initial, final = 0.542534 0.182439 Final line search alpha, max atom move = 4.48004e-08 8.17334e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015544 | 0.015544 | 0.015544 | 0.0 | 85.14 Neigh | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 4.09 Comm | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.00143 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4461 -515.79986 -515.79986 31.30739 185.50719 235.92009 -327.50512 -515.79986 0 4466 -515.80571 -515.80571 40.237958 239.90042 -61.606522 -57.580024 -515.80571 0 Loop time of 0.021359 on 1 procs for 5 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.799861911 -515.805713089 -515.805713089 Force two-norm initial, final = 0.527325 0.247855 Force max component initial, final = 0.258779 0.189545 Final line search alpha, max atom move = 1.079e-07 2.0452e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016755 | 0.016755 | 0.016755 | 0.0 | 78.45 Neigh | 0.002362 | 0.002362 | 0.002362 | 0.0 | 11.06 Comm | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001534 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4466 -515.81859 -515.81859 -49.901486 108.75191 26.106748 -284.56312 -515.81859 0 4467 -515.81859 -515.81859 -49.901486 108.75191 26.106748 -284.56312 -515.81859 0 Loop time of 0.0225098 on 1 procs for 1 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.818588376 -515.818588376 -515.818588376 Force two-norm initial, final = 0.284319 0.284319 Force max component initial, final = 0.22483 0.22483 Final line search alpha, max atom move = 8.48351e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018736 | 0.018736 | 0.018736 | 0.0 | 83.23 Neigh | 0.001142 | 0.001142 | 0.001142 | 0.0 | 5.07 Comm | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001931 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4467 -515.80049 -515.80049 -45.344177 -123.45748 143.30656 -155.88161 -515.80049 0 4479 -515.80211 -515.80211 43.277372 141.21462 18.023389 -29.405894 -515.80211 0 Loop time of 0.0361531 on 1 procs for 12 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 = -515.800492545 -515.802111054 -515.802111054 Force two-norm initial, final = 0.251459 0.179166 Force max component initial, final = 0.12316 0.111578 Final line search alpha, max atom move = 1.97769e-07 2.20667e-08 Iterations, force evaluations = 12 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027885 | 0.027885 | 0.027885 | 0.0 | 77.13 Neigh | 0.0042117 | 0.0042117 | 0.0042117 | 0.0 | 11.65 Comm | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002825 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4479 -515.7563 -515.7563 148.10951 -150.50699 160.01228 434.82322 -515.7563 0 4480 -515.7563 -515.7563 148.10951 -150.50699 160.01228 434.82322 -515.7563 0 Loop time of 0.017441 on 1 procs for 1 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 = -515.756301743 -515.756301743 -515.756301743 Force two-norm initial, final = 0.405123 0.405123 Force max component initial, final = 0.34353 0.34353 Final line search alpha, max atom move = 5.5522e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014762 | 0.014762 | 0.014762 | 0.0 | 84.64 Neigh | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 4.40 Comm | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.00138 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4480 -515.68739 -515.68739 341.86427 -478.97743 323.44333 1181.1269 -515.68739 0 4500 -515.69346 -515.69346 661.8655 -267.80012 1331.677 921.71964 -515.69346 0 4504 -515.69385 -515.69385 140.43822 -13.951217 118.82534 316.44053 -515.69385 0 Loop time of 0.0429461 on 1 procs for 24 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.687393379 -515.693853324 -515.693853324 Force two-norm initial, final = 1.07704 0.30613 Force max component initial, final = 0.933145 0.24997 Final line search alpha, max atom move = 7.9104e-08 1.97736e-08 Iterations, force evaluations = 24 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031333 | 0.031333 | 0.031333 | 0.0 | 72.96 Neigh | 0.006959 | 0.006959 | 0.006959 | 0.0 | 16.20 Comm | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 3.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003057 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4504 -515.6368 -515.6368 398.40564 76.104801 70.494956 1048.6172 -515.6368 0 4511 -515.63771 -515.63771 157.54814 20.24997 -22.860196 475.25466 -515.63771 0 Loop time of 0.0250981 on 1 procs for 7 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 = -515.636796782 -515.637708949 -515.637708949 Force two-norm initial, final = 0.845727 0.379925 Force max component initial, final = 0.828598 0.375527 Final line search alpha, max atom move = 5.04027e-08 1.89275e-08 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019247 | 0.019247 | 0.019247 | 0.0 | 76.69 Neigh | 0.0031228 | 0.0031228 | 0.0031228 | 0.0 | 12.44 Comm | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.00182 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4511 -515.54909 -515.54909 432.21966 -294.94499 120.71795 1470.886 -515.54909 0 4515 -515.55004 -515.55004 565.76199 410.81632 -117.73811 1404.2078 -515.55004 0 Loop time of 0.0245941 on 1 procs for 4 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 = -515.54909176 -515.550043802 -515.550043802 Force two-norm initial, final = 1.22265 1.18411 Force max component initial, final = 1.16245 1.10962 Final line search alpha, max atom move = 6.7848e-09 7.52854e-09 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019868 | 0.019868 | 0.019868 | 0.0 | 80.78 Neigh | 0.001951 | 0.001951 | 0.001951 | 0.0 | 7.93 Comm | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001937 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4515 -515.4547 -515.4547 851.84691 57.667887 16.599118 2481.2737 -515.4547 0 4522 -515.46367 -515.46367 21.676708 51.758602 61.251925 -47.980401 -515.46367 0 Loop time of 0.0308449 on 1 procs for 7 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.454695313 -515.463670526 -515.463670526 Force two-norm initial, final = 2.02851 0.240978 Force max component initial, final = 1.96083 0.0752343 Final line search alpha, max atom move = 1.74219e-07 1.31073e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022994 | 0.022994 | 0.022994 | 0.0 | 74.55 Neigh | 0.0043869 | 0.0043869 | 0.0043869 | 0.0 | 14.22 Comm | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.11 Other | | 0.002327 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4522 -515.37851 -515.37851 294.64558 -225.10818 161.09186 947.95307 -515.37851 0 4523 -515.37851 -515.37851 294.64558 -225.10818 161.09186 947.95307 -515.37851 0 Loop time of 0.023828 on 1 procs for 1 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 = -515.378508165 -515.378508165 -515.378508165 Force two-norm initial, final = 0.829428 0.829428 Force max component initial, final = 0.749563 0.749563 Final line search alpha, max atom move = 1.27231e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019748 | 0.019748 | 0.019748 | 0.0 | 82.88 Neigh | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 5.09 Comm | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002105 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4523 -515.30017 -515.30017 576.06613 -421.27082 249.15466 1900.3146 -515.30017 0 4535 -515.31413 -515.31413 114.78347 113.21665 132.73143 98.402331 -515.31413 0 Loop time of 0.0349071 on 1 procs for 12 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.300166023 -515.314127106 -515.314127106 Force two-norm initial, final = 1.62177 0.227373 Force max component initial, final = 1.50261 0.104992 Final line search alpha, max atom move = 1.97731e-07 2.07602e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025628 | 0.025628 | 0.025628 | 0.0 | 73.42 Neigh | 0.0052536 | 0.0052536 | 0.0052536 | 0.0 | 15.05 Comm | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.09 Other | | 0.002675 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4535 -515.25524 -515.25524 365.45597 23.095408 192.41263 880.85989 -515.25524 0 4536 -515.25524 -515.25524 365.45597 23.095408 192.41263 880.85989 -515.25524 0 Loop time of 0.025121 on 1 procs for 1 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.255240899 -515.255240899 -515.255240899 Force two-norm initial, final = 0.781187 0.781187 Force max component initial, final = 0.696786 0.696786 Final line search alpha, max atom move = 1.36868e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020859 | 0.020859 | 0.020859 | 0.0 | 83.04 Neigh | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 4.57 Comm | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.0023 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4536 -515.21105 -515.21105 574.45579 -30.670962 241.56316 1512.4752 -515.21105 0 4565 -515.22602 -515.22602 95.437525 54.970609 124.05197 107.29 -515.22602 0 Loop time of 0.056808 on 1 procs for 29 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 = -515.211046551 -515.226019652 -515.226019652 Force two-norm initial, final = 1.29527 0.166495 Force max component initial, final = 1.19641 0.0981734 Final line search alpha, max atom move = 3.88567e-07 3.8147e-08 Iterations, force evaluations = 29 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043763 | 0.043763 | 0.043763 | 0.0 | 77.04 Neigh | 0.0062373 | 0.0062373 | 0.0062373 | 0.0 | 10.98 Comm | 0.0019286 | 0.0019286 | 0.0019286 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.09 Other | | 0.004826 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4565 -515.20181 -515.20181 230.32915 24.751533 140.99115 525.24477 -515.20181 0 4566 -515.20181 -515.20181 230.32915 24.751533 140.99115 525.24477 -515.20181 0 Loop time of 0.016628 on 1 procs for 1 steps with 116 atoms 120.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.201813115 -515.201813115 -515.201813115 Force two-norm initial, final = 0.457015 0.457015 Force max component initial, final = 0.415668 0.415668 Final line search alpha, max atom move = 4.58863e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014094 | 0.014094 | 0.014094 | 0.0 | 84.76 Neigh | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 4.67 Comm | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001259 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4566 -515.19209 -515.19209 311.97774 23.528219 146.74549 765.6595 -515.19209 0 4567 -515.19209 -515.19209 311.97774 23.528219 146.74549 765.6595 -515.19209 0 Loop time of 0.017833 on 1 procs for 1 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 = -515.19208575 -515.19208575 -515.19208575 Force two-norm initial, final = 0.643447 0.643447 Force max component initial, final = 0.605928 0.605928 Final line search alpha, max atom move = 1.57391e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015162 | 0.015162 | 0.015162 | 0.0 | 85.02 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 4.34 Comm | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001369 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4567 -515.1971 -515.1971 339.84568 56.811122 141.59564 821.13028 -515.1971 0 4569 -515.1971 -515.1971 254.94759 4.568553 80.08917 680.18504 -515.1971 0 Loop time of 0.0202808 on 1 procs for 2 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.197095314 -515.197101515 -515.197101515 Force two-norm initial, final = 0.681859 0.567319 Force max component initial, final = 0.649826 0.53829 Final line search alpha, max atom move = 3.54335e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016 | 0.016 | 0.016 | 0.0 | 78.89 Neigh | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 10.08 Comm | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001568 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4569 -515.21703 -515.21703 225.52322 66.080852 64.692026 545.79678 -515.21703 0 4578 -515.21907 -515.21907 259.36558 401.31828 127.14132 249.63714 -515.21907 0 Loop time of 0.0352271 on 1 procs for 9 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.217033355 -515.219066439 -515.219066439 Force two-norm initial, final = 0.453378 0.395192 Force max component initial, final = 0.431954 0.317656 Final line search alpha, max atom move = 6.56956e-08 2.08686e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025741 | 0.025741 | 0.025741 | 0.0 | 73.07 Neigh | 0.0054789 | 0.0054789 | 0.0054789 | 0.0 | 15.55 Comm | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.12 Other | | 0.00274 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4578 -515.25314 -515.25314 176.86989 480.04007 107.73104 -57.161447 -515.25314 0 4579 -515.25314 -515.25314 176.86989 480.04007 107.73104 -57.161447 -515.25314 0 Loop time of 0.016031 on 1 procs for 1 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 = -515.253135323 -515.253135323 -515.253135323 Force two-norm initial, final = 0.409592 0.409592 Force max component initial, final = 0.379923 0.379923 Final line search alpha, max atom move = 5.02035e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014321 | 0.014321 | 0.014321 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.00125 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4579 -515.30103 -515.30103 43.327618 578.16323 81.00902 -529.1894 -515.30103 0 4587 -515.30314 -515.30314 60.566124 78.70987 89.933137 13.055364 -515.30314 0 Loop time of 0.0297389 on 1 procs for 8 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.301026953 -515.303143133 -515.303143133 Force two-norm initial, final = 0.67346 0.12636 Force max component initial, final = 0.457582 0.0711743 Final line search alpha, max atom move = 6.8549e-07 4.87893e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021382 | 0.021382 | 0.021382 | 0.0 | 71.90 Neigh | 0.0049419 | 0.0049419 | 0.0049419 | 0.0 | 16.62 Comm | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002274 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4587 -515.36517 -515.36517 -113.99604 232.51408 45.344302 -619.8465 -515.36517 0 4589 -515.36537 -515.36537 134.70188 135.65432 107.43943 161.01188 -515.36537 0 Loop time of 0.0193679 on 1 procs for 2 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.365169739 -515.365365445 -515.365365445 Force two-norm initial, final = 0.568061 0.285508 Force max component initial, final = 0.490533 0.127436 Final line search alpha, max atom move = 1.27318e-07 1.62249e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016281 | 0.016281 | 0.016281 | 0.0 | 84.06 Neigh | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 4.11 Comm | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001645 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4589 -515.43462 -515.43462 -54.69615 346.88761 47.664105 -558.64016 -515.43462 0 4591 -515.43499 -515.43499 118.47099 -79.177922 6.8847326 427.70616 -515.43499 0 Loop time of 0.0187032 on 1 procs for 2 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.434617287 -515.434994399 -515.434994399 Force two-norm initial, final = 0.665052 0.534405 Force max component initial, final = 0.442031 0.338515 Final line search alpha, max atom move = 4.2055e-08 1.42362e-08 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015917 | 0.015917 | 0.015917 | 0.0 | 85.10 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 4.14 Comm | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.12 Other | | 0.001442 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4591 -515.50556 -515.50556 -86.654549 149.56613 -74.010006 -335.51977 -515.50556 0 4597 -515.51979 -515.51979 278.49939 -4.9160792 562.39105 278.02321 -515.51979 0 Loop time of 0.0218649 on 1 procs for 6 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.505560086 -515.519789868 -515.519789868 Force two-norm initial, final = 0.681816 0.547497 Force max component initial, final = 0.265455 0.444906 Final line search alpha, max atom move = 2.14354e-08 9.53674e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01877 | 0.01877 | 0.01877 | 0.0 | 85.85 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 3.48 Comm | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.06 Other | | 0.0017 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4597 -515.59377 -515.59377 43.469452 232.54443 449.43776 -551.57384 -515.59377 0 4600 -515.59938 -515.59938 -1311.7807 332.69729 -2594.7577 -1673.2819 -515.59938 0 4612 -515.60504 -515.60504 91.761034 91.781112 81.158363 102.34363 -515.60504 0 Loop time of 0.03017 on 1 procs for 15 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 = -515.593770781 -515.605038185 -515.605038185 Force two-norm initial, final = 0.69789 0.171456 Force max component initial, final = 0.436222 0.0809524 Final line search alpha, max atom move = 3.52234e-07 2.85142e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023812 | 0.023812 | 0.023812 | 0.0 | 78.92 Neigh | 0.0031791 | 0.0031791 | 0.0031791 | 0.0 | 10.54 Comm | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 3.13 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.0022 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4612 -515.67456 -515.67456 -145.05036 314.43807 -43.94512 -705.64402 -515.67456 0 4614 -515.67473 -515.67473 194.21035 179.96725 143.80983 258.85397 -515.67473 0 Loop time of 0.021127 on 1 procs for 2 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 = -515.674563488 -515.674729391 -515.674729391 Force two-norm initial, final = 0.682167 0.407161 Force max component initial, final = 0.557952 0.204701 Final line search alpha, max atom move = 4.21024e-08 8.6184e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017491 | 0.017491 | 0.017491 | 0.0 | 82.79 Neigh | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 5.85 Comm | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.001743 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4614 -515.72741 -515.72741 4.6352981 367.80731 36.189517 -390.09094 -515.72741 0 4615 -515.72741 -515.72741 4.6352981 367.80731 36.189517 -390.09094 -515.72741 0 Loop time of 0.0195479 on 1 procs for 1 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.727413809 -515.727413809 -515.727413809 Force two-norm initial, final = 0.619914 0.619914 Force max component initial, final = 0.308383 0.308383 Final line search alpha, max atom move = 3.0925e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016683 | 0.016683 | 0.016683 | 0.0 | 85.34 Neigh | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 3.86 Comm | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001537 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4615 -515.75852 -515.75852 -121.95354 506.82751 -45.68695 -827.00119 -515.75852 0 4621 -515.76997 -515.76997 -39.091752 241.38397 -421.22897 62.569736 -515.76997 0 Loop time of 0.023437 on 1 procs for 6 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.758522466 -515.769972164 -515.769972164 Force two-norm initial, final = 0.938652 0.45397 Force max component initial, final = 0.653779 0.332905 Final line search alpha, max atom move = 5.91289e-08 1.96843e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020076 | 0.020076 | 0.020076 | 0.0 | 85.66 Neigh | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 3.42 Comm | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.12 Other | | 0.00184 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4621 -515.77731 -515.77731 -99.194662 312.44445 -478.66883 -131.3596 -515.77731 0 4622 -515.77731 -515.77731 -99.194662 312.44445 -478.66883 -131.3596 -515.77731 0 Loop time of 0.0182149 on 1 procs for 1 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.77731066 -515.77731066 -515.77731066 Force two-norm initial, final = 0.527853 0.527853 Force max component initial, final = 0.378334 0.378334 Final line search alpha, max atom move = 2.52072e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015786 | 0.015786 | 0.015786 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001934 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4622 -515.75604 -515.75604 -83.439732 277.72172 -502.1609 -25.880016 -515.75604 0 4623 -515.75604 -515.75604 -83.439732 277.72172 -502.1609 -25.880016 -515.75604 0 Loop time of 0.019469 on 1 procs for 1 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.75603555 -515.75603555 -515.75603555 Force two-norm initial, final = 0.520337 0.520337 Force max component initial, final = 0.396902 0.396902 Final line search alpha, max atom move = 2.4028e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017417 | 0.017417 | 0.017417 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001522 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4623 -515.70699 -515.70699 23.479796 159.027 -486.83865 398.25104 -515.70699 0 4624 -515.70699 -515.70699 23.479796 159.027 -486.83865 398.25104 -515.70699 0 Loop time of 0.0185111 on 1 procs for 1 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 = -515.706989838 -515.706989838 -515.706989838 Force two-norm initial, final = 0.593483 0.593483 Force max component initial, final = 0.384791 0.384791 Final line search alpha, max atom move = 2.47842e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016479 | 0.016479 | 0.016479 | 0.0 | 89.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001525 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4624 -515.63292 -515.63292 232.62358 -9.9186103 -429.43979 1137.2291 -515.63292 0 4631 -515.6388 -515.6388 9.3193688 77.992558 11.370808 -61.405259 -515.6388 0 Loop time of 0.0237081 on 1 procs for 7 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.632919612 -515.638803244 -515.638803244 Force two-norm initial, final = 1.06298 0.143276 Force max component initial, final = 0.898852 0.0616588 Final line search alpha, max atom move = 4.44088e-07 2.7382e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018893 | 0.018893 | 0.018893 | 0.0 | 79.69 Neigh | 0.002382 | 0.002382 | 0.002382 | 0.0 | 10.05 Comm | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001683 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4631 -515.55019 -515.55019 290.41546 -114.61084 96.97582 888.88139 -515.55019 0 4640 -515.55265 -515.55265 6.252087 5.5142927 23.122401 -9.8804329 -515.55265 0 Loop time of 0.029438 on 1 procs for 9 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 = -515.550186076 -515.552650787 -515.552650787 Force two-norm initial, final = 0.759846 0.0920279 Force max component initial, final = 0.70268 0.0185395 Final line search alpha, max atom move = 1.04328e-06 1.93419e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023276 | 0.023276 | 0.023276 | 0.0 | 79.07 Neigh | 0.002975 | 0.002975 | 0.002975 | 0.0 | 10.11 Comm | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.002233 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4640 -515.45483 -515.45483 313.30277 -237.57653 109.61688 1067.868 -515.45483 0 4653 -515.45795 -515.45795 54.708234 75.692903 43.931479 44.500319 -515.45795 0 Loop time of 0.038372 on 1 procs for 13 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.454833128 -515.457949968 -515.457949968 Force two-norm initial, final = 0.912036 0.106287 Force max component initial, final = 0.844354 0.0598733 Final line search alpha, max atom move = 1.06236e-06 6.36069e-08 Iterations, force evaluations = 13 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027185 | 0.027185 | 0.027185 | 0.0 | 70.85 Neigh | 0.006979 | 0.006979 | 0.006979 | 0.0 | 18.19 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.09 Other | | 0.002761 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4653 -515.35676 -515.35676 350.23527 -222.55109 112.00976 1161.2471 -515.35676 0 4654 -515.35676 -515.35676 350.23527 -222.55109 112.00976 1161.2471 -515.35676 0 Loop time of 0.0214009 on 1 procs for 1 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.356762042 -515.356762042 -515.356762042 Force two-norm initial, final = 0.998094 0.998094 Force max component initial, final = 0.918384 0.918384 Final line search alpha, max atom move = 1.03843e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018201 | 0.018201 | 0.018201 | 0.0 | 85.05 Neigh | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 3.53 Comm | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001787 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4654 -515.25296 -515.25296 636.933 -550.12019 155.85137 2305.0678 -515.25296 0 4664 -515.26808 -515.26808 688.71924 -281.05002 1431.5983 915.60946 -515.26808 0 Loop time of 0.029691 on 1 procs for 10 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 = -515.252962976 -515.268084649 -515.268084649 Force two-norm initial, final = 1.98535 1.36909 Force max component initial, final = 1.82299 1.13284 Final line search alpha, max atom move = 4.20922e-09 4.76837e-09 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022248 | 0.022248 | 0.022248 | 0.0 | 74.93 Neigh | 0.0043676 | 0.0043676 | 0.0043676 | 0.0 | 14.71 Comm | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.09 Other | | 0.002068 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4664 -515.18042 -515.18042 949.42645 -497.6382 1441.1094 1904.8082 -515.18042 0 4689 -515.18953 -515.18953 12.55476 17.630355 5.4137938 14.620133 -515.18953 0 Loop time of 0.046103 on 1 procs for 25 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.180415281 -515.189526523 -515.189526523 Force two-norm initial, final = 1.95905 0.09039 Force max component initial, final = 1.50661 0.0231939 Final line search alpha, max atom move = 1.36628e-06 3.16894e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033334 | 0.033334 | 0.033334 | 0.0 | 72.30 Neigh | 0.0079954 | 0.0079954 | 0.0079954 | 0.0 | 17.34 Comm | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.09 Other | | 0.00314 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4689 -515.12045 -515.12045 243.95225 -88.85829 -14.569048 835.28409 -515.12045 0 4700 -515.12312 -515.12312 -491.25613 -348.26312 -718.08104 -407.42423 -515.12312 0 4704 -515.12427 -515.12427 105.05164 131.43014 166.73513 16.989645 -515.12427 0 Loop time of 0.0378029 on 1 procs for 15 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 = -515.120452747 -515.124272929 -515.124272929 Force two-norm initial, final = 0.694961 0.203401 Force max component initial, final = 0.661125 0.132004 Final line search alpha, max atom move = 2.88983e-07 3.8147e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027725 | 0.027725 | 0.027725 | 0.0 | 73.34 Neigh | 0.0057456 | 0.0057456 | 0.0057456 | 0.0 | 15.20 Comm | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 3.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.002887 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4704 -515.07375 -515.07375 288.58577 74.173027 129.06808 662.51619 -515.07375 0 4714 -515.07538 -515.07538 97.968761 -92.751401 177.98691 208.67077 -515.07538 0 Loop time of 0.0387881 on 1 procs for 10 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 = -515.073748246 -515.075380609 -515.075380609 Force two-norm initial, final = 0.556259 0.24011 Force max component initial, final = 0.524483 0.165197 Final line search alpha, max atom move = 1.15459e-07 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028986 | 0.028986 | 0.028986 | 0.0 | 74.73 Neigh | 0.0054641 | 0.0054641 | 0.0054641 | 0.0 | 14.09 Comm | 0.001296 | 0.001296 | 0.001296 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003009 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4714 -515.04181 -515.04181 230.14509 -133.37299 140.63976 683.1685 -515.04181 0 4731 -515.04382 -515.04382 220.79294 43.145503 205.3609 413.87242 -515.04382 0 Loop time of 0.0471799 on 1 procs for 17 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.041809884 -515.043815938 -515.043815938 Force two-norm initial, final = 0.583546 0.376116 Force max component initial, final = 0.540918 0.327686 Final line search alpha, max atom move = 5.42995e-08 1.77932e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032664 | 0.032664 | 0.032664 | 0.0 | 69.23 Neigh | 0.00946 | 0.00946 | 0.00946 | 0.0 | 20.05 Comm | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.08 Other | | 0.003226 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4731 -515.02735 -515.02735 302.21177 26.001625 178.94704 701.68665 -515.02735 0 4732 -515.02735 -515.02735 302.21177 26.001625 178.94704 701.68665 -515.02735 0 Loop time of 0.0189872 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.027346571 -515.027346571 -515.027346571 Force two-norm initial, final = 0.580039 0.580039 Force max component initial, final = 0.555622 0.555622 Final line search alpha, max atom move = 3.43282e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016033 | 0.016033 | 0.016033 | 0.0 | 84.44 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 4.07 Comm | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.00161 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4732 -515.02668 -515.02668 343.64233 43.926678 175.52202 811.4783 -515.02668 0 4734 -515.0267 -515.0267 301.01104 18.024519 143.25257 741.75602 -515.0267 0 Loop time of 0.0238791 on 1 procs for 2 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 = -515.026684457 -515.026697091 -515.026697091 Force two-norm initial, final = 0.664825 0.605516 Force max component initial, final = 0.642559 0.587354 Final line search alpha, max atom move = 3.24736e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018305 | 0.018305 | 0.018305 | 0.0 | 76.66 Neigh | 0.0027819 | 0.0027819 | 0.0027819 | 0.0 | 11.65 Comm | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.001953 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4734 -515.042 -515.042 299.41912 70.524685 162.65193 665.08074 -515.042 0 4735 -515.042 -515.042 299.41912 70.524685 162.65193 665.08074 -515.042 0 Loop time of 0.0167 on 1 procs for 1 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 = -515.041997751 -515.041997751 -515.041997751 Force two-norm initial, final = 0.553168 0.553168 Force max component initial, final = 0.526649 0.526649 Final line search alpha, max atom move = 3.62167e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01403 | 0.01403 | 0.01403 | 0.0 | 84.01 Neigh | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 5.22 Comm | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001283 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4735 -515.0733 -515.0733 245.32223 143.49713 196.72814 395.74142 -515.0733 0 4736 -515.0733 -515.0733 245.32223 143.49713 196.72814 395.74142 -515.0733 0 Loop time of 0.01594 on 1 procs for 1 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 = -515.073295644 -515.073295644 -515.073295644 Force two-norm initial, final = 0.39629 0.39629 Force max component initial, final = 0.313371 0.313371 Final line search alpha, max atom move = 6.08656e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013399 | 0.013399 | 0.013399 | 0.0 | 84.06 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 4.74 Comm | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.11 Other | | 0.001293 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4736 -515.12004 -515.12004 130.22531 223.26857 232.74483 -65.337466 -515.12004 0 4747 -515.12241 -515.12241 27.157187 204.4598 -77.708607 -45.279632 -515.12241 0 Loop time of 0.021946 on 1 procs for 11 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 = -515.120038457 -515.122412763 -515.122412763 Force two-norm initial, final = 0.376279 0.188892 Force max component initial, final = 0.184301 0.161913 Final line search alpha, max atom move = 0.000253473 4.10407e-05 Iterations, force evaluations = 11 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015825 | 0.015825 | 0.015825 | 0.0 | 72.11 Neigh | 0.0039396 | 0.0039396 | 0.0039396 | 0.0 | 17.95 Comm | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001416 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4747 -515.18528 -515.18528 -148.30871 312.18042 -56.302773 -700.80377 -515.18528 0 4749 -515.18546 -515.18546 163.04427 197.61308 125.69731 165.82243 -515.18546 0 Loop time of 0.0172331 on 1 procs for 2 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 = -515.185280662 -515.185459659 -515.185459659 Force two-norm initial, final = 0.648344 0.316403 Force max component initial, final = 0.554928 0.15643 Final line search alpha, max atom move = 9.11424e-08 1.42574e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014452 | 0.014452 | 0.014452 | 0.0 | 83.86 Neigh | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 5.10 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.13 Other | | 0.001352 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4749 -515.25831 -515.25831 -44.727679 354.89587 127.39644 -616.47535 -515.25831 0 4761 -515.26551 -515.26551 122.93094 13.314082 270.86806 84.61067 -515.26551 0 Loop time of 0.0321538 on 1 procs for 12 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 = -515.258308562 -515.265514005 -515.265514005 Force two-norm initial, final = 0.717142 0.248042 Force max component initial, final = 0.488064 0.214413 Final line search alpha, max atom move = 1.19013e-07 2.5518e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024096 | 0.024096 | 0.024096 | 0.0 | 74.94 Neigh | 0.0045478 | 0.0045478 | 0.0045478 | 0.0 | 14.14 Comm | 0.001102 | 0.001102 | 0.001102 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.08 Other | | 0.002381 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4761 -515.34982 -515.34982 -112.87781 253.94372 242.8426 -835.41974 -515.34982 0 4763 -515.3502 -515.3502 143.62437 101.77565 99.274192 229.82327 -515.3502 0 Loop time of 0.0178158 on 1 procs for 2 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 = -515.349822222 -515.350202759 -515.350202759 Force two-norm initial, final = 0.782403 0.3764 Force max component initial, final = 0.661228 0.181944 Final line search alpha, max atom move = 7.6591e-08 1.39353e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015072 | 0.015072 | 0.015072 | 0.0 | 84.60 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 4.32 Comm | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001394 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4763 -515.43298 -515.43298 -115.28252 326.59846 47.865746 -720.31176 -515.43298 0 4771 -515.44403 -515.44403 160.73708 192.84774 198.63492 90.728576 -515.44403 0 Loop time of 0.0286288 on 1 procs for 8 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 = -515.432976767 -515.444025973 -515.444025973 Force two-norm initial, final = 0.835529 0.317027 Force max component initial, final = 0.570033 0.157159 Final line search alpha, max atom move = 6.18258e-08 9.71651e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022007 | 0.022007 | 0.022007 | 0.0 | 76.87 Neigh | 0.003479 | 0.003479 | 0.003479 | 0.0 | 12.15 Comm | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002131 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4771 -515.52918 -515.52918 -143.55097 377.91163 122.79169 -931.35623 -515.52918 0 4773 -515.52946 -515.52946 192.49008 154.0618 128.37708 295.03136 -515.52946 0 Loop time of 0.017781 on 1 procs for 2 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 = -515.529182073 -515.529459679 -515.529459679 Force two-norm initial, final = 0.881658 0.464357 Force max component initial, final = 0.736815 0.233459 Final line search alpha, max atom move = 4.74693e-08 1.10821e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015107 | 0.015107 | 0.015107 | 0.0 | 84.96 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 4.30 Comm | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001358 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4773 -515.60356 -515.60356 -104.85385 271.1287 55.494944 -641.18521 -515.60356 0 4781 -515.62083 -515.62083 331.64483 128.23396 445.40624 421.29428 -515.62083 0 Loop time of 0.036622 on 1 procs for 8 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 = -515.603562191 -515.620826649 -515.620826649 Force two-norm initial, final = 0.795543 0.572953 Force max component initial, final = 0.507154 0.352204 Final line search alpha, max atom move = 2.52596e-08 8.89653e-09 Iterations, force evaluations = 8 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031411 | 0.031411 | 0.031411 | 0.0 | 85.77 Neigh | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 2.04 Comm | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.13 Other | | 0.003364 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4781 -515.68885 -515.68885 56.892266 227.15275 394.11734 -450.59329 -515.68885 0 4796 -515.70811 -515.70811 191.97957 174.48448 158.47496 242.97926 -515.70811 0 Loop time of 0.039114 on 1 procs for 15 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.688847521 -515.708106582 -515.708106582 Force two-norm initial, final = 0.631326 0.374036 Force max component initial, final = 0.356237 0.192114 Final line search alpha, max atom move = 8.20695e-08 1.57667e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027561 | 0.027561 | 0.027561 | 0.0 | 70.46 Neigh | 0.007252 | 0.007252 | 0.007252 | 0.0 | 18.54 Comm | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002858 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4796 -515.76594 -515.76594 -26.1415 263.4088 147.02762 -488.86093 -515.76594 0 4797 -515.76594 -515.76594 -26.1415 263.4088 147.02762 -488.86093 -515.76594 0 Loop time of 0.0214322 on 1 procs for 1 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.765940084 -515.765940084 -515.765940084 Force two-norm initial, final = 0.509485 0.509485 Force max component initial, final = 0.386315 0.386315 Final line search alpha, max atom move = 2.46864e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018076 | 0.018076 | 0.018076 | 0.0 | 84.34 Neigh | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 3.61 Comm | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.12 Other | | 0.001873 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4797 -515.79452 -515.79452 -156.17428 256.12336 174.96336 -899.60956 -515.79452 0 4799 -515.79462 -515.79462 175.16589 185.09829 162.8988 177.50058 -515.79462 0 Loop time of 0.0265279 on 1 procs for 2 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 = -515.794523073 -515.794622954 -515.794622954 Force two-norm initial, final = 0.793895 0.348924 Force max component initial, final = 0.710903 0.146227 Final line search alpha, max atom move = 5.25631e-08 7.68617e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022193 | 0.022193 | 0.022193 | 0.0 | 83.66 Neigh | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 4.37 Comm | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.13 Other | | 0.002328 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4799 -515.79268 -515.79268 132.07273 66.157291 224.82982 105.23108 -515.79268 0 4800 -515.79268 -515.79268 132.07273 66.157291 224.82982 105.23108 -515.79268 0 Loop time of 0.0188582 on 1 procs for 1 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.792683845 -515.792683845 -515.792683845 Force two-norm initial, final = 0.318607 0.318607 Force max component initial, final = 0.177634 0.177634 Final line search alpha, max atom move = 1.07375e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016605 | 0.016605 | 0.016605 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001676 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4800 -515.76097 -515.76097 186.61935 -142.29919 319.47644 382.6808 -515.76097 0 4807 -515.76412 -515.76412 219.02121 37.002205 468.24366 151.81778 -515.76412 0 Loop time of 0.0245709 on 1 procs for 7 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 = -515.760974237 -515.764124186 -515.764124186 Force two-norm initial, final = 0.461812 0.429279 Force max component initial, final = 0.302349 0.369966 Final line search alpha, max atom move = 4.66011e-08 1.72408e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018901 | 0.018901 | 0.018901 | 0.0 | 76.92 Neigh | 0.0024788 | 0.0024788 | 0.0024788 | 0.0 | 10.09 Comm | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.002385 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4807 -515.70522 -515.70522 373.38146 -228.85062 593.05853 755.93648 -515.70522 0 4815 -515.70815 -515.70815 129.1853 20.36712 282.96101 84.227768 -515.70815 0 Loop time of 0.0322809 on 1 procs for 8 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 = -515.705220693 -515.708146517 -515.708146517 Force two-norm initial, final = 0.837875 0.261336 Force max component initial, final = 0.59724 0.223565 Final line search alpha, max atom move = 1.5586e-07 3.48449e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024499 | 0.024499 | 0.024499 | 0.0 | 75.89 Neigh | 0.003829 | 0.003829 | 0.003829 | 0.0 | 11.86 Comm | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002767 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4815 -515.63128 -515.63128 363.30714 -262.11245 425.44436 926.58951 -515.63128 0 4822 -515.63377 -515.63377 60.831166 -55.571968 237.86345 0.20202022 -515.63377 0 Loop time of 0.027673 on 1 procs for 7 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 = -515.631276705 -515.633770796 -515.633770796 Force two-norm initial, final = 0.865481 0.243725 Force max component initial, final = 0.732193 0.187991 Final line search alpha, max atom move = 1.06852e-07 2.00872e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022098 | 0.022098 | 0.022098 | 0.0 | 79.85 Neigh | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 8.54 Comm | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002251 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4822 -515.57888 -515.57888 306.41248 27.908053 170.27778 721.05162 -515.57888 0 4844 -515.58178 -515.58178 224.8367 23.839685 194.09435 456.57607 -515.58178 0 Loop time of 0.052264 on 1 procs for 22 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 = -515.578884066 -515.581776324 -515.581776324 Force two-norm initial, final = 0.603732 0.395084 Force max component initial, final = 0.569913 0.360869 Final line search alpha, max atom move = 5.50356e-08 1.98606e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037163 | 0.037163 | 0.037163 | 0.0 | 71.11 Neigh | 0.0090351 | 0.0090351 | 0.0090351 | 0.0 | 17.29 Comm | 0.0019071 | 0.0019071 | 0.0019071 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.10 Other | | 0.004106 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4844 -515.48886 -515.48886 512.84657 -266.58751 309.02093 1496.1063 -515.48886 0 4856 -515.49159 -515.49159 88.789019 90.761175 105.33857 70.26731 -515.49159 0 Loop time of 0.0344281 on 1 procs for 12 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.488855727 -515.491589652 -515.491589652 Force two-norm initial, final = 1.25792 0.157183 Force max component initial, final = 1.18262 0.0832863 Final line search alpha, max atom move = 2.68034e-07 2.23236e-08 Iterations, force evaluations = 12 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026744 | 0.026744 | 0.026744 | 0.0 | 77.68 Neigh | 0.0038912 | 0.0038912 | 0.0038912 | 0.0 | 11.30 Comm | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.09 Other | | 0.002585 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4856 -515.39771 -515.39771 365.34702 -225.61738 196.01669 1125.6418 -515.39771 0 4875 -515.40247 -515.40247 241.58248 408.791 -34.931319 350.88777 -515.40247 0 Loop time of 0.050827 on 1 procs for 19 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.397710532 -515.402469433 -515.402469433 Force two-norm initial, final = 0.963082 0.431152 Force max component initial, final = 0.89005 0.323377 Final line search alpha, max atom move = 6.61865e-08 2.14032e-08 Iterations, force evaluations = 19 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035466 | 0.035466 | 0.035466 | 0.0 | 69.78 Neigh | 0.0095842 | 0.0095842 | 0.0095842 | 0.0 | 18.86 Comm | 0.00191 | 0.00191 | 0.00191 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.08 Other | | 0.003827 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4875 -515.31554 -515.31554 504.25285 141.14791 25.065322 1346.5453 -515.31554 0 4877 -515.31558 -515.31558 74.285238 -137.82783 -217.64669 578.33023 -515.31558 0 Loop time of 0.0216851 on 1 procs for 2 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 = -515.315535647 -515.315582715 -515.315582715 Force two-norm initial, final = 1.10725 0.573851 Force max component initial, final = 1.0649 0.457377 Final line search alpha, max atom move = 2.0851e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017691 | 0.017691 | 0.017691 | 0.0 | 81.58 Neigh | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 7.19 Comm | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.00174 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4877 -515.23626 -515.23626 341.43281 -326.94219 -174.20483 1525.4455 -515.23626 0 4895 -515.24756 -515.24756 84.204515 51.796941 118.5451 82.271501 -515.24756 0 Loop time of 0.050096 on 1 procs for 18 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 = -515.236258199 -515.247558349 -515.247558349 Force two-norm initial, final = 1.34641 0.179395 Force max component initial, final = 1.20667 0.0938114 Final line search alpha, max atom move = 2.40095e-07 2.25236e-08 Iterations, force evaluations = 18 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037529 | 0.037529 | 0.037529 | 0.0 | 74.91 Neigh | 0.0064583 | 0.0064583 | 0.0064583 | 0.0 | 12.89 Comm | 0.0017095 | 0.0017095 | 0.0017095 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.004356 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4895 -515.1897 -515.1897 310.03667 -32.273825 130.64675 831.73708 -515.1897 0 4896 -515.1897 -515.1897 310.03667 -32.273825 130.64675 831.73708 -515.1897 0 Loop time of 0.020309 on 1 procs for 1 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 = -515.189697562 -515.189697562 -515.189697562 Force two-norm initial, final = 0.692703 0.692703 Force max component initial, final = 0.658135 0.658135 Final line search alpha, max atom move = 1.44906e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017307 | 0.017307 | 0.017307 | 0.0 | 85.22 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 3.75 Comm | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.00163 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4896 -515.14677 -515.14677 493.77484 -87.052664 136.24133 1432.1359 -515.14677 0 4900 -515.14806 -515.14806 -1202.6231 -1770.6949 -2330.1749 493.00052 -515.14806 0 4919 -515.15508 -515.15508 122.32224 -159.93352 333.79554 193.1047 -515.15508 0 Loop time of 0.053632 on 1 procs for 23 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 = -515.146774387 -515.155079078 -515.155079078 Force two-norm initial, final = 1.18167 0.34429 Force max component initial, final = 1.13322 0.264252 Final line search alpha, max atom move = 6.93543e-08 1.8327e-08 Iterations, force evaluations = 23 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035828 | 0.035828 | 0.035828 | 0.0 | 66.80 Neigh | 0.01187 | 0.01187 | 0.01187 | 0.0 | 22.13 Comm | 0.0019953 | 0.0019953 | 0.0019953 | 0.0 | 3.72 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.09 Other | | 0.003874 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4919 -515.1308 -515.1308 242.71917 -191.74702 326.57541 593.32912 -515.1308 0 4957 -515.13558 -515.13558 51.080928 87.887949 65.984885 -0.63004968 -515.13558 0 Loop time of 0.062923 on 1 procs for 38 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 = -515.130796267 -515.135581334 -515.135581334 Force two-norm initial, final = 0.579672 0.103775 Force max component initial, final = 0.469647 0.0695898 Final line search alpha, max atom move = 1.09634e-06 7.62939e-08 Iterations, force evaluations = 38 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043496 | 0.043496 | 0.043496 | 0.0 | 69.13 Neigh | 0.012585 | 0.012585 | 0.012585 | 0.0 | 20.00 Comm | 0.0023918 | 0.0023918 | 0.0023918 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.08 Other | | 0.004399 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4957 -515.1273 -515.1273 122.77248 88.062197 60.463519 219.79173 -515.1273 0 4958 -515.1273 -515.1273 122.77248 88.062197 60.463519 219.79173 -515.1273 0 Loop time of 0.017957 on 1 procs for 1 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 = -515.127297299 -515.127297299 -515.127297299 Force two-norm initial, final = 0.20259 0.20259 Force max component initial, final = 0.174011 0.174011 Final line search alpha, max atom move = 2.19221e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015085 | 0.015085 | 0.015085 | 0.0 | 84.00 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 4.43 Comm | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.00151 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4958 -515.13341 -515.13341 152.26054 125.18132 64.320882 267.2794 -515.13341 0 4959 -515.13341 -515.13341 152.26054 125.18132 64.320882 267.2794 -515.13341 0 Loop time of 0.016665 on 1 procs for 1 steps with 116 atoms 120.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.133411717 -515.133411717 -515.133411717 Force two-norm initial, final = 0.248047 0.248047 Force max component initial, final = 0.211608 0.211608 Final line search alpha, max atom move = 1.80272e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013765 | 0.013765 | 0.013765 | 0.0 | 82.60 Neigh | 0.001091 | 0.001091 | 0.001091 | 0.0 | 6.55 Comm | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001287 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4959 -515.15412 -515.15412 133.25311 191.617 75.447945 132.69439 -515.15412 0 4960 -515.15412 -515.15412 133.25311 191.617 75.447945 132.69439 -515.15412 0 Loop time of 0.01752 on 1 procs for 1 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 = -515.154119144 -515.154119144 -515.154119144 Force two-norm initial, final = 0.218587 0.218587 Force max component initial, final = 0.151705 0.151705 Final line search alpha, max atom move = 2.51455e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015467 | 0.015467 | 0.015467 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001535 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4960 -515.18946 -515.18946 59.294704 273.30733 89.504001 -184.92722 -515.18946 0 4965 -515.19037 -515.19037 237.80754 208.85614 604.87559 -100.3091 -515.19037 0 Loop time of 0.0229311 on 1 procs for 5 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.189456749 -515.190373913 -515.190373913 Force two-norm initial, final = 0.334611 0.515142 Force max component initial, final = 0.21638 0.47892 Final line search alpha, max atom move = 3.86663e-08 1.85181e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017512 | 0.017512 | 0.017512 | 0.0 | 76.37 Neigh | 0.0028336 | 0.0028336 | 0.0028336 | 0.0 | 12.36 Comm | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.001763 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4965 -515.24102 -515.24102 103.13525 306.10878 609.8243 -606.52733 -515.24102 0 4973 -515.24221 -515.24221 54.904942 48.285413 64.466435 51.962979 -515.24221 0 Loop time of 0.0282381 on 1 procs for 8 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 = -515.241018984 -515.242214881 -515.242214881 Force two-norm initial, final = 0.743775 0.100868 Force max component initial, final = 0.482736 0.0510195 Final line search alpha, max atom move = 6.39342e-07 3.26189e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019822 | 0.019822 | 0.019822 | 0.0 | 70.20 Neigh | 0.0053618 | 0.0053618 | 0.0053618 | 0.0 | 18.99 Comm | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.11 Other | | 0.002002 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4973 -515.30652 -515.30652 -123.78209 192.8532 51.404609 -615.60408 -515.30652 0 4979 -515.30874 -515.30874 480.11664 191.10071 732.70656 516.54264 -515.30874 0 Loop time of 0.0239129 on 1 procs for 6 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 = -515.306515798 -515.30874083 -515.30874083 Force two-norm initial, final = 0.559464 0.732214 Force max component initial, final = 0.487299 0.579871 Final line search alpha, max atom move = 1.64463e-08 9.53674e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019446 | 0.019446 | 0.019446 | 0.0 | 81.32 Neigh | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 8.15 Comm | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.001767 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4979 -515.3832 -515.3832 279.71279 409.74866 696.50418 -267.11447 -515.3832 0 4989 -515.38771 -515.38771 333.7925 599.07582 -155.47568 557.77736 -515.38771 0 Loop time of 0.0299621 on 1 procs for 10 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.383199554 -515.38770766 -515.38770766 Force two-norm initial, final = 0.724116 0.665488 Force max component initial, final = 0.551108 0.474023 Final line search alpha, max atom move = 2.01187e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022822 | 0.022822 | 0.022822 | 0.0 | 76.17 Neigh | 0.0038807 | 0.0038807 | 0.0038807 | 0.0 | 12.95 Comm | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.12 Other | | 0.002222 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4989 -515.46787 -515.46787 104.84799 853.63563 -224.10709 -314.98458 -515.46787 0 4997 -515.47159 -515.47159 125.47226 128.15924 118.6062 129.65135 -515.47159 0 Loop time of 0.0254009 on 1 procs for 8 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.467873396 -515.471589283 -515.471589283 Force two-norm initial, final = 0.800264 0.222137 Force max component initial, final = 0.675339 0.102581 Final line search alpha, max atom move = 1.27983e-07 1.31287e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020054 | 0.020054 | 0.020054 | 0.0 | 78.95 Neigh | 0.0026481 | 0.0026481 | 0.0026481 | 0.0 | 10.43 Comm | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001834 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4997 -515.55148 -515.55148 -136.10989 353.34282 22.641981 -784.31448 -515.55148 0 4999 -515.5517 -515.5517 176.71755 159.55289 124.40345 246.19632 -515.5517 0 Loop time of 0.0223901 on 1 procs for 2 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 = -515.551480139 -515.551699691 -515.551699691 Force two-norm initial, final = 0.745707 0.395366 Force max component initial, final = 0.620435 0.194788 Final line search alpha, max atom move = 4.76201e-08 9.2758e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019014 | 0.019014 | 0.019014 | 0.0 | 84.92 Neigh | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 3.47 Comm | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.00192 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4999 -515.62169 -515.62169 -83.808427 326.44856 22.817526 -600.69137 -515.62169 0 5000 -515.62184 -515.62184 223.87161 -47.933518 83.507358 636.04098 -515.62184 0 5007 -515.63364 -515.63364 236.82511 192.05446 303.63548 214.78539 -515.63364 0 Loop time of 0.02598 on 1 procs for 8 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 = -515.621688522 -515.633642717 -515.633642717 Force two-norm initial, final = 0.739628 0.413284 Force max component initial, final = 0.475091 0.240098 Final line search alpha, max atom move = 5.13204e-08 1.23219e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022352 | 0.022352 | 0.022352 | 0.0 | 86.04 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 2.89 Comm | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 2.94 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.05 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002075 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5007 -515.6958 -515.6958 0.89301028 348.52974 211.42815 -557.27885 -515.6958 0 5020 -515.71036 -515.71036 91.180385 272.75577 281.03486 -280.24947 -515.71036 0 Loop time of 0.0382638 on 1 procs for 13 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 = -515.695795051 -515.710357322 -515.710357322 Force two-norm initial, final = 0.64177 0.413172 Force max component initial, final = 0.440602 0.222156 Final line search alpha, max atom move = 4.29281e-08 9.53674e-09 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028778 | 0.028778 | 0.028778 | 0.0 | 75.21 Neigh | 0.0052068 | 0.0052068 | 0.0052068 | 0.0 | 13.61 Comm | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.11 Other | | 0.002968 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5020 -515.75613 -515.75613 -85.969998 405.65926 217.57289 -881.14215 -515.75613 0 5022 -515.75616 -515.75616 101.52793 80.646326 53.115975 170.82148 -515.75616 0 Loop time of 0.0256939 on 1 procs for 2 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.756126108 -515.756158099 -515.756158099 Force two-norm initial, final = 0.830528 0.310478 Force max component initial, final = 0.696483 0.13506 Final line search alpha, max atom move = 9.01425e-08 1.21747e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02173 | 0.02173 | 0.02173 | 0.0 | 84.57 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 3.03 Comm | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.11 Other | | 0.002387 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5022 -515.77599 -515.77599 -1.7618504 132.75803 23.341196 -161.38478 -515.77599 0 5023 -515.77599 -515.77599 -1.7618504 132.75803 23.341196 -161.38478 -515.77599 0 Loop time of 0.022362 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.775985991 -515.775985991 -515.775985991 Force two-norm initial, final = 0.36194 0.36194 Force max component initial, final = 0.127549 0.127549 Final line search alpha, max atom move = 7.47692e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018463 | 0.018463 | 0.018463 | 0.0 | 82.56 Neigh | 0.001225 | 0.001225 | 0.001225 | 0.0 | 5.48 Comm | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.09 Other | | 0.001915 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5023 -515.76809 -515.76809 -28.251989 84.922788 27.44066 -197.11941 -515.76809 0 5039 -515.77758 -515.77758 105.9334 143.98521 104.77585 69.03914 -515.77758 0 Loop time of 0.0371952 on 1 procs for 16 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.768092204 -515.777576929 -515.777576929 Force two-norm initial, final = 0.347125 0.195132 Force max component initial, final = 0.155792 0.113768 Final line search alpha, max atom move = 1.84761e-07 2.10198e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029411 | 0.029411 | 0.029411 | 0.0 | 79.07 Neigh | 0.0034604 | 0.0034604 | 0.0034604 | 0.0 | 9.30 Comm | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.003039 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5039 -515.73932 -515.73932 178.60412 -1.9203907 144.93828 392.79447 -515.73932 0 5040 -515.73932 -515.73932 178.60412 -1.9203907 144.93828 392.79447 -515.73932 0 Loop time of 0.019371 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.739322581 -515.739322581 -515.739322581 Force two-norm initial, final = 0.379148 0.379148 Force max component initial, final = 0.310374 0.310374 Final line search alpha, max atom move = 6.14533e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016398 | 0.016398 | 0.016398 | 0.0 | 84.65 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 4.00 Comm | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001606 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5040 -515.67367 -515.67367 355.91573 -208.27715 223.68124 1052.3431 -515.67367 0 5052 -515.67842 -515.67842 75.163595 54.205513 59.974651 111.31062 -515.67842 0 Loop time of 0.0335791 on 1 procs for 12 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.673674723 -515.678415487 -515.678415487 Force two-norm initial, final = 0.936831 0.15132 Force max component initial, final = 0.831528 0.0879438 Final line search alpha, max atom move = 4.67123e-07 4.10806e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023878 | 0.023878 | 0.023878 | 0.0 | 71.11 Neigh | 0.0060089 | 0.0060089 | 0.0060089 | 0.0 | 17.89 Comm | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002486 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5052 -515.59485 -515.59485 332.5718 -176.60705 164.38073 1009.9417 -515.59485 0 5059 -515.59802 -515.59802 20.201554 44.332092 50.996463 -34.723893 -515.59802 0 Loop time of 0.0252581 on 1 procs for 7 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.594847588 -515.598019011 -515.598019011 Force two-norm initial, final = 0.880953 0.124664 Force max component initial, final = 0.798194 0.040312 Final line search alpha, max atom move = 4.41494e-07 1.77975e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018826 | 0.018826 | 0.018826 | 0.0 | 74.54 Neigh | 0.0038636 | 0.0038636 | 0.0038636 | 0.0 | 15.30 Comm | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.06 Other | | 0.001711 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5059 -515.5039 -515.5039 319.36211 -218.15812 162.2346 1014.0098 -515.5039 0 5077 -515.50893 -515.50893 85.194495 57.495838 43.699946 154.3877 -515.50893 0 Loop time of 0.0450161 on 1 procs for 18 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.5039026 -515.508929905 -515.508929905 Force two-norm initial, final = 0.881563 0.154213 Force max component initial, final = 0.801595 0.122036 Final line search alpha, max atom move = 3.12589e-07 3.8147e-08 Iterations, force evaluations = 18 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032783 | 0.032783 | 0.032783 | 0.0 | 72.82 Neigh | 0.0071919 | 0.0071919 | 0.0071919 | 0.0 | 15.98 Comm | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.10 Other | | 0.003403 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19476 ave 19476 max 19476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19476 Ave neighs/atom = 167.897 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5077 -515.41184 -515.41184 375.30468 -248.53872 136.52646 1237.9263 -515.41184 0 5087 -515.41573 -515.41573 247.46243 352.32406 275.96808 114.09515 -515.41573 0 Loop time of 0.0324688 on 1 procs for 10 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 = -515.411836003 -515.415734118 -515.415734118 Force two-norm initial, final = 1.06519 0.381679 Force max component initial, final = 0.978824 0.27869 Final line search alpha, max atom move = 7.22821e-08 2.01443e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024174 | 0.024174 | 0.024174 | 0.0 | 74.45 Neigh | 0.0046802 | 0.0046802 | 0.0046802 | 0.0 | 14.41 Comm | 0.001122 | 0.001122 | 0.001122 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002463 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5087 -515.32111 -515.32111 518.42946 43.000395 337.52829 1174.7597 -515.32111 0 5100 -515.3273 -515.3273 -132.71864 2.7111679 -292.47602 -108.39106 -515.3273 0 5106 -515.32802 -515.32802 93.550425 -108.25973 330.38127 58.529734 -515.32802 0 Loop time of 0.0442901 on 1 procs for 19 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 = -515.321108388 -515.328024273 -515.328024273 Force two-norm initial, final = 1.03223 0.295099 Force max component initial, final = 0.929 0.261369 Final line search alpha, max atom move = 7.29753e-08 1.90735e-08 Iterations, force evaluations = 19 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034262 | 0.034262 | 0.034262 | 0.0 | 77.36 Neigh | 0.0050101 | 0.0050101 | 0.0050101 | 0.0 | 11.31 Comm | 0.001543 | 0.001543 | 0.001543 | 0.0 | 3.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.09 Other | | 0.003411 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5106 -515.24585 -515.24585 350.36822 -319.77353 360.17591 1010.7023 -515.24585 0 5107 -515.24585 -515.24585 350.36822 -319.77353 360.17591 1010.7023 -515.24585 0 Loop time of 0.0191121 on 1 procs for 1 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 = -515.245851562 -515.245851562 -515.245851562 Force two-norm initial, final = 0.916591 0.916591 Force max component initial, final = 0.799555 0.799555 Final line search alpha, max atom move = 1.19276e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016306 | 0.016306 | 0.016306 | 0.0 | 85.32 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 4.23 Comm | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001431 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5107 -515.17421 -515.17421 602.7017 -451.69232 375.74683 1884.0506 -515.17421 0 5117 -515.18335 -515.18335 837.20921 438.67093 897.90958 1175.0471 -515.18335 0 Loop time of 0.031281 on 1 procs for 10 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.174209445 -515.183350464 -515.183350464 Force two-norm initial, final = 1.62477 1.22837 Force max component initial, final = 1.49045 0.929272 Final line search alpha, max atom move = 5.1313e-09 4.76837e-09 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023212 | 0.023212 | 0.023212 | 0.0 | 74.21 Neigh | 0.0047245 | 0.0047245 | 0.0047245 | 0.0 | 15.10 Comm | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002238 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5117 -515.13186 -515.13186 1040.0239 372.55116 891.72877 1855.7919 -515.13186 0 5145 -515.14093 -515.14093 83.062618 53.154781 103.8513 92.181771 -515.14093 0 Loop time of 0.0506699 on 1 procs for 28 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.13185892 -515.140934088 -515.140934088 Force two-norm initial, final = 1.6786 0.129143 Force max component initial, final = 1.46808 0.0821976 Final line search alpha, max atom move = 6.52099e-07 5.3601e-08 Iterations, force evaluations = 28 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036489 | 0.036489 | 0.036489 | 0.0 | 72.01 Neigh | 0.0083323 | 0.0083323 | 0.0083323 | 0.0 | 16.44 Comm | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.08 Other | | 0.003984 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5145 -515.10933 -515.10933 217.92482 9.3700915 80.776192 563.62817 -515.10933 0 5146 -515.10933 -515.10933 217.92482 9.3700915 80.776192 563.62817 -515.10933 0 Loop time of 0.017431 on 1 procs for 1 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 = -515.109327961 -515.109327961 -515.109327961 Force two-norm initial, final = 0.468135 0.468135 Force max component initial, final = 0.446187 0.446187 Final line search alpha, max atom move = 4.27477e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01476 | 0.01476 | 0.01476 | 0.0 | 84.68 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 4.30 Comm | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001391 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5146 -515.09294 -515.09294 308.11539 -8.6053361 66.292571 866.65893 -515.09294 0 5156 -515.09443 -515.09443 160.68744 -75.711941 328.83342 228.94085 -515.09443 0 Loop time of 0.0302989 on 1 procs for 10 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.092936328 -515.094427544 -515.094427544 Force two-norm initial, final = 0.711008 0.330438 Force max component initial, final = 0.686077 0.260388 Final line search alpha, max atom move = 7.32502e-08 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022292 | 0.022292 | 0.022292 | 0.0 | 73.57 Neigh | 0.0046837 | 0.0046837 | 0.0046837 | 0.0 | 15.46 Comm | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002242 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5156 -515.09362 -515.09362 207.54878 -57.292109 327.21873 352.71971 -515.09362 0 5157 -515.09362 -515.09362 207.54878 -57.292109 327.21873 352.71971 -515.09362 0 Loop time of 0.0160131 on 1 procs for 1 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 = -515.093619836 -515.093619836 -515.093619836 Force two-norm initial, final = 0.390926 0.390926 Force max component initial, final = 0.279263 0.279263 Final line search alpha, max atom move = 6.82993e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013529 | 0.013529 | 0.013529 | 0.0 | 84.49 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 4.76 Comm | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001232 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5157 -515.10787 -515.10787 210.46459 -3.5234868 339.38726 295.53001 -515.10787 0 5158 -515.10787 -515.10787 210.46459 -3.5234868 339.38726 295.53001 -515.10787 0 Loop time of 0.0179708 on 1 procs for 1 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 = -515.107873296 -515.107873296 -515.107873296 Force two-norm initial, final = 0.361892 0.361892 Force max component initial, final = 0.268708 0.268708 Final line search alpha, max atom move = 7.09823e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015186 | 0.015186 | 0.015186 | 0.0 | 84.50 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 4.37 Comm | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001448 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5158 -515.13734 -515.13734 161.48653 72.495779 361.39255 50.571271 -515.13734 0 5159 -515.13734 -515.13734 161.48653 72.495779 361.39255 50.571271 -515.13734 0 Loop time of 0.0225909 on 1 procs for 1 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.137344017 -515.137344017 -515.137344017 Force two-norm initial, final = 0.314974 0.314974 Force max component initial, final = 0.28613 0.28613 Final line search alpha, max atom move = 6.66602e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019748 | 0.019748 | 0.019748 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.002139 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5159 -515.18169 -515.18169 54.597027 158.82056 383.72004 -378.74952 -515.18169 0 5167 -515.18333 -515.18333 33.29634 74.433518 85.571219 -60.115717 -515.18333 0 Loop time of 0.027967 on 1 procs for 8 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 = -515.181688632 -515.183331374 -515.183331374 Force two-norm initial, final = 0.503908 0.122002 Force max component initial, final = 0.303808 0.0677396 Final line search alpha, max atom move = 7.92099e-07 5.36565e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020895 | 0.020895 | 0.020895 | 0.0 | 74.71 Neigh | 0.0038521 | 0.0038521 | 0.0038521 | 0.0 | 13.77 Comm | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.002226 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5167 -515.24328 -515.24328 -130.30681 191.7022 92.820057 -675.44267 -515.24328 0 5169 -515.24347 -515.24347 136.58807 149.56921 130.44633 129.74867 -515.24347 0 Loop time of 0.0241609 on 1 procs for 2 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 = -515.243282063 -515.243470759 -515.243470759 Force two-norm initial, final = 0.593803 0.270401 Force max component initial, final = 0.534748 0.118386 Final line search alpha, max atom move = 1.30526e-07 1.54525e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019942 | 0.019942 | 0.019942 | 0.0 | 82.54 Neigh | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 5.06 Comm | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.12 Other | | 0.00223 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5169 -515.31328 -515.31328 -57.50439 317.17676 118.22663 -607.91656 -515.31328 0 5177 -515.31919 -515.31919 65.623303 50.662004 -28.989088 175.19699 -515.31919 0 Loop time of 0.0296059 on 1 procs for 8 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 = -515.313275181 -515.319189009 -515.319189009 Force two-norm initial, final = 0.678255 0.206075 Force max component initial, final = 0.481212 0.138697 Final line search alpha, max atom move = 1.43763e-07 1.99395e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022802 | 0.022802 | 0.022802 | 0.0 | 77.02 Neigh | 0.003119 | 0.003119 | 0.003119 | 0.0 | 10.54 Comm | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002696 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5177 -515.39905 -515.39905 -155.06249 292.49732 -72.405907 -685.27888 -515.39905 0 5184 -515.40426 -515.40426 66.944066 64.345041 39.939952 96.547205 -515.40426 0 Loop time of 0.0250211 on 1 procs for 7 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 = -515.39904992 -515.404259328 -515.404259328 Force two-norm initial, final = 0.660907 0.18518 Force max component initial, final = 0.542342 0.0764124 Final line search alpha, max atom move = 2.6351e-07 2.01355e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019172 | 0.019172 | 0.019172 | 0.0 | 76.63 Neigh | 0.0031803 | 0.0031803 | 0.0031803 | 0.0 | 12.71 Comm | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001826 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5184 -515.4889 -515.4889 -192.00247 313.76979 -36.756184 -853.02103 -515.4889 0 5192 -515.49358 -515.49358 200.21354 235.19177 52.599962 312.84889 -515.49358 0 Loop time of 0.0297031 on 1 procs for 8 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.488898235 -515.493575654 -515.493575654 Force two-norm initial, final = 0.75913 0.357423 Force max component initial, final = 0.674916 0.247548 Final line search alpha, max atom move = 5.00416e-08 1.23877e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024361 | 0.024361 | 0.024361 | 0.0 | 82.02 Neigh | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 5.99 Comm | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002575 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5192 -515.57736 -515.57736 -91.367218 441.57451 -44.950366 -670.7258 -515.57736 0 5194 -515.57748 -515.57748 116.76375 108.22074 57.958413 184.11208 -515.57748 0 Loop time of 0.0169151 on 1 procs for 2 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 = -515.577358645 -515.577480863 -515.577480863 Force two-norm initial, final = 0.675347 0.287 Force max component initial, final = 0.530493 0.145645 Final line search alpha, max atom move = 1.30042e-07 1.894e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014324 | 0.014324 | 0.014324 | 0.0 | 84.68 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 4.44 Comm | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001321 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5194 -515.6487 -515.6487 -156.04512 257.78652 -33.636284 -692.2856 -515.6487 0 5200 -515.65805 -515.65805 332.08041 462.07027 31.294014 502.87693 -515.65805 0 5201 -515.65805 -515.65805 332.08041 462.07027 31.294014 502.87693 -515.65805 0 Loop time of 0.025646 on 1 procs for 7 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 = -515.648695497 -515.658047033 -515.658047033 Force two-norm initial, final = 0.717147 0.596871 Force max component initial, final = 0.547477 0.397697 Final line search alpha, max atom move = 1.83174e-08 7.28477e-09 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020489 | 0.020489 | 0.020489 | 0.0 | 79.89 Neigh | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 8.76 Comm | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 3.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.07 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.00204 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5201 -515.71888 -515.71888 98.282576 600.24542 -38.555133 -266.84256 -515.71888 0 5202 -515.71888 -515.71888 98.282576 600.24542 -38.555133 -266.84256 -515.71888 0 Loop time of 0.0178919 on 1 procs for 1 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.718883521 -515.718883521 -515.718883521 Force two-norm initial, final = 0.59058 0.59058 Force max component initial, final = 0.474479 0.474479 Final line search alpha, max atom move = 2.00994e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01582 | 0.01582 | 0.01582 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.00146 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5202 -515.75628 -515.75628 -62.039114 679.31391 -72.673997 -792.75726 -515.75628 0 5204 -515.75636 -515.75636 66.810791 76.193841 -12.535182 136.77371 -515.75636 0 Loop time of 0.0243711 on 1 procs for 2 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 = -515.756284973 -515.756355455 -515.756355455 Force two-norm initial, final = 0.897521 0.371151 Force max component initial, final = 0.626655 0.108146 Final line search alpha, max atom move = 5.06683e-08 5.47956e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020325 | 0.020325 | 0.020325 | 0.0 | 83.40 Neigh | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 4.63 Comm | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.002153 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5204 -515.76775 -515.76775 -20.686568 67.043104 -11.554322 -117.54849 -515.76775 0 5219 -515.78814 -515.78814 54.004716 299.09876 10.733931 -147.81854 -515.78814 0 Loop time of 0.0355649 on 1 procs for 15 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.767749975 -515.788139881 -515.788139881 Force two-norm initial, final = 0.39556 0.333646 Force max component initial, final = 0.0942033 0.236349 Final line search alpha, max atom move = 5.65046e-08 1.33548e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028373 | 0.028373 | 0.028373 | 0.0 | 79.78 Neigh | 0.0030859 | 0.0030859 | 0.0030859 | 0.0 | 8.68 Comm | 0.001138 | 0.001138 | 0.001138 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002933 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5219 -515.77107 -515.77107 56.177152 188.31714 46.256465 -66.042149 -515.77107 0 5220 -515.77107 -515.77107 56.177152 188.31714 46.256465 -66.042149 -515.77107 0 Loop time of 0.0214169 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.771073758 -515.771073758 -515.771073758 Force two-norm initial, final = 0.288994 0.288994 Force max component initial, final = 0.148804 0.148804 Final line search alpha, max atom move = 1.28178e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018706 | 0.018706 | 0.018706 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.13 Other | | 0.002056 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5220 -515.72447 -515.72447 157.72725 -7.0172752 118.16642 362.03261 -515.72447 0 5226 -515.7281 -515.7281 208.72769 167.48589 107.38543 351.31176 -515.7281 0 Loop time of 0.0230892 on 1 procs for 6 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.72447264 -515.728096544 -515.728096544 Force two-norm initial, final = 0.459099 0.340254 Force max component initial, final = 0.28607 0.277597 Final line search alpha, max atom move = 6.34444e-08 1.76119e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017569 | 0.017569 | 0.017569 | 0.0 | 76.09 Neigh | 0.0030203 | 0.0030203 | 0.0030203 | 0.0 | 13.08 Comm | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.0017 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5226 -515.65902 -515.65902 407.11942 -60.642572 210.88506 1071.1158 -515.65902 0 5237 -515.66172 -515.66172 42.693045 267.65863 46.018001 -185.59749 -515.66172 0 Loop time of 0.03372 on 1 procs for 11 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.659018287 -515.661723026 -515.661723026 Force two-norm initial, final = 0.891471 0.274186 Force max component initial, final = 0.846373 0.211601 Final line search alpha, max atom move = 9.0139e-08 1.90735e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023874 | 0.023874 | 0.023874 | 0.0 | 70.80 Neigh | 0.0060871 | 0.0060871 | 0.0060871 | 0.0 | 18.05 Comm | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002462 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5237 -515.57594 -515.57594 310.48133 11.006908 166.60182 753.83526 -515.57594 0 5248 -515.57944 -515.57944 45.431893 -55.687225 -17.598494 209.5814 -515.57944 0 Loop time of 0.0374939 on 1 procs for 11 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 = -515.575937682 -515.579444166 -515.579444166 Force two-norm initial, final = 0.687049 0.183234 Force max component initial, final = 0.595814 0.165655 Final line search alpha, max atom move = 2.3312e-07 3.86176e-08 Iterations, force evaluations = 11 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025537 | 0.025537 | 0.025537 | 0.0 | 68.11 Neigh | 0.0079629 | 0.0079629 | 0.0079629 | 0.0 | 21.24 Comm | 0.001421 | 0.001421 | 0.001421 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002545 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5248 -515.52573 -515.52573 282.55359 23.240268 -98.771239 923.19174 -515.52573 0 5257 -515.52708 -515.52708 136.17001 -228.82295 -190.91701 828.25 -515.52708 0 Loop time of 0.0366671 on 1 procs for 9 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 = -515.525733523 -515.527079458 -515.527079458 Force two-norm initial, final = 0.762827 0.70235 Force max component initial, final = 0.729817 0.654832 Final line search alpha, max atom move = 1.54585e-08 1.01227e-08 Iterations, force evaluations = 9 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025373 | 0.025373 | 0.025373 | 0.0 | 69.20 Neigh | 0.0074079 | 0.0074079 | 0.0074079 | 0.0 | 20.20 Comm | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.00253 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5257 -515.42636 -515.42636 443.79722 -517.77021 -99.483927 1948.6458 -515.42636 0 5264 -515.43183 -515.43183 26.983585 151.33883 -51.059799 -19.328279 -515.43183 0 Loop time of 0.024251 on 1 procs for 7 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 = -515.426360925 -515.431830101 -515.431830101 Force two-norm initial, final = 1.63944 0.232619 Force max component initial, final = 1.54065 0.119735 Final line search alpha, max atom move = 1.72189e-07 2.0617e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018697 | 0.018697 | 0.018697 | 0.0 | 77.10 Neigh | 0.0030754 | 0.0030754 | 0.0030754 | 0.0 | 12.68 Comm | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.001656 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5264 -515.33447 -515.33447 305.81067 -157.00241 11.900308 1062.5341 -515.33447 0 5271 -515.3391 -515.3391 111.66523 175.06657 36.586714 123.34241 -515.3391 0 Loop time of 0.0274739 on 1 procs for 7 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.334473119 -515.339103441 -515.339103441 Force two-norm initial, final = 0.891925 0.256718 Force max component initial, final = 0.840354 0.13851 Final line search alpha, max atom move = 1.69045e-07 2.34144e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022733 | 0.022733 | 0.022733 | 0.0 | 82.74 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 5.90 Comm | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002277 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5271 -515.25073 -515.25073 369.96623 -74.702764 67.294299 1117.3072 -515.25073 0 5272 -515.25073 -515.25073 369.96623 -74.702764 67.294299 1117.3072 -515.25073 0 Loop time of 0.0212779 on 1 procs for 1 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 = -515.250732686 -515.250732686 -515.250732686 Force two-norm initial, final = 0.909631 0.909631 Force max component initial, final = 0.88388 0.88388 Final line search alpha, max atom move = 1.07896e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017022 | 0.017022 | 0.017022 | 0.0 | 80.00 Neigh | 0.001842 | 0.001842 | 0.001842 | 0.0 | 8.66 Comm | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001723 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5272 -515.1701 -515.1701 628.65566 -251.22634 77.055918 2060.1374 -515.1701 0 5273 -515.1701 -515.1701 628.65566 -251.22634 77.055918 2060.1374 -515.1701 0 Loop time of 0.0191679 on 1 procs for 1 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.170103199 -515.170103199 -515.170103199 Force two-norm initial, final = 1.69339 1.69339 Force max component initial, final = 1.62973 1.62973 Final line search alpha, max atom move = 2.92586e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016307 | 0.016307 | 0.016307 | 0.0 | 85.08 Neigh | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 4.15 Comm | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001476 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5273 -515.10307 -515.10307 866.49385 -356.26381 73.420673 2882.3247 -515.10307 0 5300 -515.12704 -515.12704 -167.01839 -19.327316 -285.54205 -196.1858 -515.12704 0 5330 -515.12965 -515.12965 54.716585 159.74722 -87.333416 91.735952 -515.12965 0 Loop time of 0.090929 on 1 procs for 57 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.103073677 -515.129653631 -515.129653631 Force two-norm initial, final = 2.37831 0.165446 Force max component initial, final = 2.28015 0.126493 Final line search alpha, max atom move = 3.01573e-07 3.8147e-08 Iterations, force evaluations = 57 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068043 | 0.068043 | 0.068043 | 0.0 | 74.83 Neigh | 0.012569 | 0.012569 | 0.012569 | 0.0 | 13.82 Comm | 0.0030921 | 0.0030921 | 0.0030921 | 0.0 | 3.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.08 Other | | 0.007134 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5330 -515.08928 -515.08928 212.9614 110.92775 -119.00456 646.96103 -515.08928 0 5333 -515.08929 -515.08929 113.07841 41.082242 -144.58506 442.73804 -515.08929 0 Loop time of 0.0296979 on 1 procs for 3 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 = -515.089282788 -515.089294817 -515.089294817 Force two-norm initial, final = 0.547986 0.39787 Force max component initial, final = 0.512184 0.350504 Final line search alpha, max atom move = 5.44173e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022776 | 0.022776 | 0.022776 | 0.0 | 76.69 Neigh | 0.003561 | 0.003561 | 0.003561 | 0.0 | 11.99 Comm | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002342 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5333 -515.06465 -515.06465 222.53608 9.768438 -170.63185 828.47165 -515.06465 0 5334 -515.06465 -515.06465 222.53608 9.768438 -170.63185 828.47165 -515.06465 0 Loop time of 0.022239 on 1 procs for 1 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.064650903 -515.064650903 -515.064650903 Force two-norm initial, final = 0.706944 0.706944 Force max component initial, final = 0.655919 0.655919 Final line search alpha, max atom move = 1.45395e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018047 | 0.018047 | 0.018047 | 0.0 | 81.15 Neigh | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 5.28 Comm | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.002343 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5334 -515.05598 -515.05598 287.46606 10.113916 -181.86265 1034.1469 -515.05598 0 5335 -515.05598 -515.05598 287.46606 10.113916 -181.86265 1034.1469 -515.05598 0 Loop time of 0.0188589 on 1 procs for 1 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.055984104 -515.055984104 -515.055984104 Force two-norm initial, final = 0.870108 0.870108 Force max component initial, final = 0.818757 0.818757 Final line search alpha, max atom move = 1.16478e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01603 | 0.01603 | 0.01603 | 0.0 | 85.00 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 4.08 Comm | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001489 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5335 -515.06351 -515.06351 307.13699 46.283189 -175.20427 1050.3321 -515.06351 0 5337 -515.06352 -515.06352 15.998565 -116.2309 -259.64847 423.87507 -515.06352 0 Loop time of 0.019805 on 1 procs for 2 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.063511458 -515.063516289 -515.063516289 Force two-norm initial, final = 0.876309 0.467672 Force max component initial, final = 0.831571 0.335583 Final line search alpha, max atom move = 5.68368e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016142 | 0.016142 | 0.016142 | 0.0 | 81.50 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 8.07 Comm | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001453 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5337 -515.08736 -515.08736 -15.710414 -50.715835 -239.40112 242.98572 -515.08736 0 5339 -515.08737 -515.08737 35.297907 74.579149 88.756141 -57.441569 -515.08737 0 Loop time of 0.018254 on 1 procs for 2 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.087363944 -515.087370639 -515.087370639 Force two-norm initial, final = 0.318996 0.192027 Force max component initial, final = 0.19241 0.0702894 Final line search alpha, max atom move = 2.09953e-07 1.47575e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015295 | 0.015295 | 0.015295 | 0.0 | 83.79 Neigh | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 5.26 Comm | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001396 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5339 -515.12738 -515.12738 -54.834406 154.91069 114.65517 -434.06908 -515.12738 0 5343 -515.12749 -515.12749 18.20355 23.485583 16.642054 14.483014 -515.12749 0 Loop time of 0.0205328 on 1 procs for 4 steps with 116 atoms 116.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.127375469 -515.127491396 -515.127491396 Force two-norm initial, final = 0.38155 0.0691453 Force max component initial, final = 0.343711 0.0185946 Final line search alpha, max atom move = 2.05151e-06 3.8147e-08 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017485 | 0.017485 | 0.017485 | 0.0 | 85.16 Neigh | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 3.95 Comm | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001618 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5343 -515.18261 -515.18261 -128.96483 120.9179 37.971584 -545.78398 -515.18261 0 5345 -515.18275 -515.18275 120.04916 146.19961 126.24094 87.706927 -515.18275 0 Loop time of 0.019733 on 1 procs for 2 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.182612443 -515.182753013 -515.182753013 Force two-norm initial, final = 0.468252 0.224171 Force max component initial, final = 0.432152 0.115739 Final line search alpha, max atom move = 1.41362e-07 1.6361e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016698 | 0.016698 | 0.016698 | 0.0 | 84.62 Neigh | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 4.12 Comm | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001613 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5345 -515.25001 -515.25001 -67.614072 283.87838 132.8393 -619.5599 -515.25001 0 5352 -515.25343 -515.25343 132.03556 404.94302 117.24527 -126.08162 -515.25343 0 Loop time of 0.033937 on 1 procs for 7 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.250005859 -515.253434992 -515.253434992 Force two-norm initial, final = 0.647932 0.361249 Force max component initial, final = 0.490496 0.320544 Final line search alpha, max atom move = 6.04236e-08 1.93684e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026459 | 0.026459 | 0.026459 | 0.0 | 77.97 Neigh | 0.0034451 | 0.0034451 | 0.0034451 | 0.0 | 10.15 Comm | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.00288 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5352 -515.33169 -515.33169 -84.792988 615.88532 94.895659 -965.15995 -515.33169 0 5354 -515.33214 -515.33214 100.57783 84.507179 22.359767 194.86656 -515.33214 0 Loop time of 0.0196719 on 1 procs for 2 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.331691874 -515.332136496 -515.332136496 Force two-norm initial, final = 0.95696 0.340918 Force max component initial, final = 0.763954 0.154292 Final line search alpha, max atom move = 7.54191e-08 1.16366e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016609 | 0.016609 | 0.016609 | 0.0 | 84.43 Neigh | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 4.40 Comm | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001574 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5354 -515.41163 -515.41163 -136.06709 310.59812 -24.590351 -694.20904 -515.41163 0 5356 -515.41226 -515.41226 312.22588 98.942667 192.2699 645.46507 -515.41226 0 Loop time of 0.0208912 on 1 procs for 2 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 = -515.411634917 -515.41226173 -515.41226173 Force two-norm initial, final = 0.800802 0.752091 Force max component initial, final = 0.549425 0.510942 Final line search alpha, max atom move = 1.64255e-08 8.39247e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017804 | 0.017804 | 0.017804 | 0.0 | 85.22 Neigh | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 3.64 Comm | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001704 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5356 -515.4876 -515.4876 54.240467 285.35189 123.80957 -246.44006 -515.4876 0 5366 -515.51512 -515.51512 227.4382 245.1875 180.7339 256.39318 -515.51512 0 Loop time of 0.0267689 on 1 procs for 10 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 = -515.487596927 -515.515123771 -515.515123771 Force two-norm initial, final = 0.815023 0.405667 Force max component initial, final = 0.264923 0.202833 Final line search alpha, max atom move = 6.88585e-08 1.39667e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021549 | 0.021549 | 0.021549 | 0.0 | 80.50 Neigh | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 8.72 Comm | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.00199 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 6 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 : 5366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5366 -515.60063 -515.60063 -86.594169 423.81759 88.632964 -772.23306 -515.60063 0 5368 -515.60078 -515.60078 101.45157 97.364387 51.241475 155.74886 -515.60078 0 Loop time of 0.0240521 on 1 procs for 2 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 = -515.600632805 -515.600784291 -515.600784291 Force two-norm initial, final = 0.735269 0.270851 Force max component initial, final = 0.610712 0.1232 Final line search alpha, max atom move = 1.58896e-07 1.9576e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019954 | 0.019954 | 0.019954 | 0.0 | 82.96 Neigh | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 5.12 Comm | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.002119 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5368 -515.67127 -515.67127 -176.74145 223.58173 -23.178044 -730.62803 -515.67127 0 5370 -515.67142 -515.67142 256.80908 225.18584 203.27182 341.96958 -515.67142 0 Loop time of 0.018503 on 1 procs for 2 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.671272602 -515.671419729 -515.671419729 Force two-norm initial, final = 0.711579 0.521246 Force max component initial, final = 0.577743 0.270438 Final line search alpha, max atom move = 3.55544e-08 9.61525e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015738 | 0.015738 | 0.015738 | 0.0 | 85.06 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 4.19 Comm | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001431 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5370 -515.72262 -515.72262 42.428275 307.73333 162.29389 -342.7424 -515.72262 0 5387 -515.74566 -515.74566 157.54415 78.581523 110.87576 283.17517 -515.74566 0 Loop time of 0.036927 on 1 procs for 17 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.722615471 -515.745664875 -515.745664875 Force two-norm initial, final = 0.642118 0.310562 Force max component initial, final = 0.270954 0.223883 Final line search alpha, max atom move = 6.7021e-08 1.50049e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026734 | 0.026734 | 0.026734 | 0.0 | 72.40 Neigh | 0.0062242 | 0.0062242 | 0.0062242 | 0.0 | 16.86 Comm | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.18 Other | | 0.002551 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5387 -515.77922 -515.77922 9.3544374 118.21162 107.74908 -197.89739 -515.77922 0 5388 -515.77922 -515.77922 9.3544374 118.21162 107.74908 -197.89739 -515.77922 0 Loop time of 0.0211251 on 1 procs for 1 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 = -515.779223429 -515.779223429 -515.779223429 Force two-norm initial, final = 0.295222 0.295222 Force max component initial, final = 0.156395 0.156395 Final line search alpha, max atom move = 1.21957e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017501 | 0.017501 | 0.017501 | 0.0 | 82.84 Neigh | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 5.53 Comm | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001768 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5388 -515.78404 -515.78404 -58.774765 53.91229 139.86067 -370.09725 -515.78404 0 5390 -515.78408 -515.78408 115.69742 59.366723 44.02101 243.70453 -515.78408 0 Loop time of 0.020365 on 1 procs for 2 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 = -515.784040711 -515.784078176 -515.784078176 Force two-norm initial, final = 0.390573 0.305937 Force max component initial, final = 0.292482 0.192618 Final line search alpha, max atom move = 9.4643e-08 1.82299e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017205 | 0.017205 | 0.017205 | 0.0 | 84.49 Neigh | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 4.02 Comm | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001726 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5390 -515.76022 -515.76022 136.64564 -98.860652 109.90042 398.89715 -515.76022 0 5400 -515.76783 -515.76783 -89.230305 -111.61913 1.5146311 -157.58641 -515.76783 0 5418 -515.77498 -515.77498 -3.2049084 253.88746 -79.061905 -184.44028 -515.77498 0 Loop time of 0.0512071 on 1 procs for 28 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.760220061 -515.774984626 -515.774984626 Force two-norm initial, final = 0.398996 0.266471 Force max component initial, final = 0.31521 0.200634 Final line search alpha, max atom move = 9.5066e-08 1.90735e-08 Iterations, force evaluations = 28 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036706 | 0.036706 | 0.036706 | 0.0 | 71.68 Neigh | 0.008945 | 0.008945 | 0.008945 | 0.0 | 17.47 Comm | 0.0018556 | 0.0018556 | 0.0018556 | 0.0 | 3.62 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.00364 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5418 -515.72044 -515.72044 136.71851 16.716689 22.518517 370.92034 -515.72044 0 5419 -515.72044 -515.72044 136.71851 16.716689 22.518517 370.92034 -515.72044 0 Loop time of 0.020124 on 1 procs for 1 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 = -515.720439075 -515.720439075 -515.720439075 Force two-norm initial, final = 0.346081 0.346081 Force max component initial, final = 0.29307 0.29307 Final line search alpha, max atom move = 6.50816e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016941 | 0.016941 | 0.016941 | 0.0 | 84.18 Neigh | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 3.80 Comm | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001781 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5419 -515.6411 -515.6411 373.50805 -265.8681 153.2219 1233.1704 -515.6411 0 5432 -515.64776 -515.64776 33.195655 107.5189 137.0848 -145.01673 -515.64776 0 Loop time of 0.0516081 on 1 procs for 13 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 = -515.641096707 -515.647760899 -515.647760899 Force two-norm initial, final = 1.08611 0.20965 Force max component initial, final = 0.974349 0.114555 Final line search alpha, max atom move = 1.98692e-07 2.27611e-08 Iterations, force evaluations = 13 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035033 | 0.035033 | 0.035033 | 0.0 | 67.88 Neigh | 0.010618 | 0.010618 | 0.010618 | 0.0 | 20.57 Comm | 0.0019259 | 0.0019259 | 0.0019259 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.08 Other | | 0.003988 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5432 -515.557 -515.557 317.98078 -191.14721 274.3353 870.75426 -515.557 0 5438 -515.56118 -515.56118 249.75511 426.26921 -304.2364 627.2325 -515.56118 0 Loop time of 0.0280211 on 1 procs for 6 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 = -515.556996149 -515.561177483 -515.561177483 Force two-norm initial, final = 0.820855 0.666916 Force max component initial, final = 0.688187 0.495741 Final line search alpha, max atom move = 1.92373e-08 9.53674e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021512 | 0.021512 | 0.021512 | 0.0 | 76.77 Neigh | 0.003288 | 0.003288 | 0.003288 | 0.0 | 11.73 Comm | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.002159 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5438 -515.4667 -515.4667 537.32819 99.468145 -181.98948 1694.5059 -515.4667 0 5441 -515.46717 -515.46717 128.72629 185.53646 178.21307 22.429343 -515.46717 0 Loop time of 0.0232272 on 1 procs for 3 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.466696263 -515.467168247 -515.467168247 Force two-norm initial, final = 1.38045 0.352544 Force max component initial, final = 1.33937 0.146702 Final line search alpha, max atom move = 7.51638e-08 1.10267e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018348 | 0.018348 | 0.018348 | 0.0 | 79.00 Neigh | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 9.93 Comm | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.42 Other | | 0.001727 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5441 -515.37 -515.37 417.43049 -159.117 284.70641 1126.702 -515.37 0 5442 -515.37 -515.37 417.43049 -159.117 284.70641 1126.702 -515.37 0 Loop time of 0.020232 on 1 procs for 1 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 = -515.369996933 -515.369996933 -515.369996933 Force two-norm initial, final = 1.07842 1.07842 Force max component initial, final = 0.890777 0.890777 Final line search alpha, max atom move = 1.07061e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016946 | 0.016946 | 0.016946 | 0.0 | 83.76 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 5.57 Comm | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001554 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5442 -515.27703 -515.27703 714.66945 -443.55705 379.11703 2208.4484 -515.27703 0 5459 -515.30697 -515.30697 83.494621 103.16168 -0.56865927 147.89084 -515.30697 0 Loop time of 0.0453942 on 1 procs for 17 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.277030901 -515.306969715 -515.306969715 Force two-norm initial, final = 1.98427 0.242188 Force max component initial, final = 1.74601 0.116914 Final line search alpha, max atom move = 1.58132e-07 1.84879e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033031 | 0.033031 | 0.033031 | 0.0 | 72.77 Neigh | 0.0071812 | 0.0071812 | 0.0071812 | 0.0 | 15.82 Comm | 0.001586 | 0.001586 | 0.001586 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.10 Other | | 0.003551 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5459 -515.23816 -515.23816 343.94421 -29.289604 49.015628 1012.1066 -515.23816 0 5460 -515.23816 -515.23816 343.94421 -29.289604 49.015628 1012.1066 -515.23816 0 Loop time of 0.0194578 on 1 procs for 1 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.23815667 -515.23815667 -515.23815667 Force two-norm initial, final = 0.883348 0.883348 Force max component initial, final = 0.800605 0.800605 Final line search alpha, max atom move = 1.19119e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016508 | 0.016508 | 0.016508 | 0.0 | 84.84 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 3.90 Comm | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001543 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5460 -515.1838 -515.1838 575.30991 -103.4959 91.975643 1737.45 -515.1838 0 5480 -515.20154 -515.20154 15.302125 -33.119478 -17.811526 96.837378 -515.20154 0 Loop time of 0.0466549 on 1 procs for 20 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.183801102 -515.201540966 -515.201540966 Force two-norm initial, final = 1.4796 0.185871 Force max component initial, final = 1.37437 0.0766012 Final line search alpha, max atom move = 2.94764e-07 2.25793e-08 Iterations, force evaluations = 20 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032715 | 0.032715 | 0.032715 | 0.0 | 70.12 Neigh | 0.0087686 | 0.0087686 | 0.0087686 | 0.0 | 18.79 Comm | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.07 Other | | 0.003399 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5480 -515.16934 -515.16934 168.99616 -74.257171 -6.7713807 588.01703 -515.16934 0 5482 -515.16935 -515.16935 103.94843 -96.271302 -39.152638 447.26922 -515.16935 0 Loop time of 0.0191522 on 1 procs for 2 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.169339814 -515.16935116 -515.16935116 Force two-norm initial, final = 0.502979 0.406191 Force max component initial, final = 0.46537 0.353977 Final line search alpha, max atom move = 5.38834e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015476 | 0.015476 | 0.015476 | 0.0 | 80.80 Neigh | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 8.11 Comm | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.06 Other | | 0.001503 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5482 -515.15226 -515.15226 205.10626 -113.18986 -33.240983 761.74962 -515.15226 0 5483 -515.15226 -515.15226 205.10626 -113.18986 -33.240983 761.74962 -515.15226 0 Loop time of 0.0176611 on 1 procs for 1 steps with 116 atoms 113.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.152262465 -515.152262465 -515.152262465 Force two-norm initial, final = 0.647134 0.647134 Force max component initial, final = 0.602888 0.602888 Final line search alpha, max atom move = 1.58184e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014965 | 0.014965 | 0.014965 | 0.0 | 84.73 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 4.52 Comm | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001356 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5483 -515.15048 -515.15048 251.41645 -97.553462 -34.757578 886.5604 -515.15048 0 5500 -515.15898 -515.15898 94.294712 127.77762 91.505424 63.601096 -515.15898 0 Loop time of 0.0409081 on 1 procs for 17 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 = -515.150477679 -515.158976665 -515.158976665 Force two-norm initial, final = 0.74142 0.199147 Force max component initial, final = 0.70167 0.101156 Final line search alpha, max atom move = 2.00581e-07 2.029e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031925 | 0.031925 | 0.031925 | 0.0 | 78.04 Neigh | 0.0040584 | 0.0040584 | 0.0040584 | 0.0 | 9.92 Comm | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.09 Other | | 0.003409 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5500 -515.17219 -515.17219 97.056229 179.93328 91.198597 20.036814 -515.17219 0 5507 -515.17308 -515.17308 100.95917 75.029022 118.06485 109.78365 -515.17308 0 Loop time of 0.022588 on 1 procs for 7 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.172192877 -515.173081151 -515.173081151 Force two-norm initial, final = 0.223482 0.173617 Force max component initial, final = 0.142438 0.0934626 Final line search alpha, max atom move = 4.08152e-07 3.8147e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018566 | 0.018566 | 0.018566 | 0.0 | 82.19 Neigh | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 6.87 Comm | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001753 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5507 -515.20129 -515.20129 47.838315 149.57297 115.60357 -121.66159 -515.20129 0 5521 -515.20326 -515.20326 40.133929 45.04701 48.941538 26.413238 -515.20326 0 Loop time of 0.035079 on 1 procs for 14 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.201287272 -515.203255181 -515.203255181 Force two-norm initial, final = 0.216629 0.082305 Force max component initial, final = 0.118403 0.0387414 Final line search alpha, max atom move = 9.84656e-07 3.8147e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023592 | 0.023592 | 0.023592 | 0.0 | 67.25 Neigh | 0.0076761 | 0.0076761 | 0.0076761 | 0.0 | 21.88 Comm | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 3.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.18 Other | | 0.002349 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5521 -515.24653 -515.24653 -72.719515 133.56564 39.911004 -391.63519 -515.24653 0 5523 -515.2466 -515.2466 82.800612 86.828279 70.880556 90.693002 -515.2466 0 Loop time of 0.015902 on 1 procs for 2 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 = -515.246533585 -515.246596087 -515.246596087 Force two-norm initial, final = 0.352823 0.170125 Force max component initial, final = 0.310018 0.0717977 Final line search alpha, max atom move = 4.19671e-07 3.01314e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013407 | 0.013407 | 0.013407 | 0.0 | 84.31 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 4.81 Comm | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001238 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5523 -515.30303 -515.30303 -75.410144 205.10195 52.710814 -484.04319 -515.30303 0 5525 -515.30319 -515.30319 137.60573 52.550125 69.39475 290.8723 -515.30319 0 Loop time of 0.0209529 on 1 procs for 2 steps with 116 atoms 114.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.303030937 -515.303192423 -515.303192423 Force two-norm initial, final = 0.510067 0.375767 Force max component initial, final = 0.383133 0.230267 Final line search alpha, max atom move = 7.54082e-08 1.7364e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017771 | 0.017771 | 0.017771 | 0.0 | 84.82 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 3.64 Comm | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001774 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5525 -515.36914 -515.36914 -45.178542 223.73527 36.978736 -396.24963 -515.36914 0 5541 -515.3787 -515.3787 38.184771 21.574951 29.873645 63.105717 -515.3787 0 Loop time of 0.045712 on 1 procs for 16 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 = -515.369137371 -515.378702605 -515.378702605 Force two-norm initial, final = 0.603464 0.0812646 Force max component initial, final = 0.313603 0.0499419 Final line search alpha, max atom move = 1.31823e-06 6.5835e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033012 | 0.033012 | 0.033012 | 0.0 | 72.22 Neigh | 0.0072889 | 0.0072889 | 0.0072889 | 0.0 | 15.95 Comm | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Other | | 0.003746 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5541 -515.45693 -515.45693 -172.75361 282.27814 -39.213588 -761.32539 -515.45693 0 5549 -515.45927 -515.45927 102.85146 191.37528 154.21129 -37.03218 -515.45927 0 Loop time of 0.029001 on 1 procs for 8 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 = -515.456929151 -515.459274317 -515.459274317 Force two-norm initial, final = 0.683014 0.218946 Force max component initial, final = 0.602384 0.151375 Final line search alpha, max atom move = 2.33776e-07 3.53879e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021877 | 0.021877 | 0.021877 | 0.0 | 75.43 Neigh | 0.0038872 | 0.0038872 | 0.0038872 | 0.0 | 13.40 Comm | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.00224 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5549 -515.53864 -515.53864 -135.80163 445.53498 58.669062 -911.60892 -515.53864 0 5571 -515.5452 -515.5452 328.20136 515.86778 335.97268 132.76362 -515.5452 0 Loop time of 0.047586 on 1 procs for 22 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.538640716 -515.545201924 -515.545201924 Force two-norm initial, final = 0.852495 0.506137 Force max component initial, final = 0.721133 0.407882 Final line search alpha, max atom move = 4.21877e-08 1.72076e-08 Iterations, force evaluations = 22 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035185 | 0.035185 | 0.035185 | 0.0 | 73.94 Neigh | 0.0071692 | 0.0071692 | 0.0071692 | 0.0 | 15.07 Comm | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.0035 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5571 -515.62399 -515.62399 64.293827 745.96531 217.97021 -771.05404 -515.62399 0 5574 -515.62423 -515.62423 228.56715 126.45346 226.4822 332.7658 -515.62423 0 Loop time of 0.0204952 on 1 procs for 3 steps with 116 atoms 117.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.623994777 -515.624231271 -515.624231271 Force two-norm initial, final = 0.890785 0.393569 Force max component initial, final = 0.609682 0.263205 Final line search alpha, max atom move = 5.98067e-08 1.57414e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016769 | 0.016769 | 0.016769 | 0.0 | 81.82 Neigh | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 7.32 Comm | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.07 Other | | 0.001548 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5574 -515.68926 -515.68926 -8.4435421 311.16717 116.20633 -452.70413 -515.68926 0 5585 -515.69627 -515.69627 116.03839 408.99511 476.49416 -537.3741 -515.69627 0 Loop time of 0.0418739 on 1 procs for 11 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 = -515.689260177 -515.696267406 -515.696267406 Force two-norm initial, final = 0.593907 0.67356 Force max component initial, final = 0.357922 0.424784 Final line search alpha, max atom move = 2.24508e-08 9.53674e-09 Iterations, force evaluations = 11 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028791 | 0.028791 | 0.028791 | 0.0 | 68.76 Neigh | 0.0084212 | 0.0084212 | 0.0084212 | 0.0 | 20.11 Comm | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.07 Other | | 0.003023 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5585 -515.74665 -515.74665 -68.524186 581.12595 388.20647 -1174.905 -515.74665 0 5587 -515.74681 -515.74681 63.420295 62.989379 22.637344 104.63416 -515.74681 0 Loop time of 0.0187531 on 1 procs for 2 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 = -515.746652043 -515.74680708 -515.74680708 Force two-norm initial, final = 1.10476 0.251452 Force max component initial, final = 0.928736 0.0827451 Final line search alpha, max atom move = 1.32798e-07 1.09884e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015821 | 0.015821 | 0.015821 | 0.0 | 84.36 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 3.91 Comm | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001611 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5587 -515.77256 -515.77256 -51.092494 165.47431 -35.120277 -283.63151 -515.77256 0 5588 -515.77256 -515.77256 -51.092494 165.47431 -35.120277 -283.63151 -515.77256 0 Loop time of 0.023216 on 1 procs for 1 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 = -515.772562578 -515.772562578 -515.772562578 Force two-norm initial, final = 0.391116 0.391116 Force max component initial, final = 0.224185 0.224185 Final line search alpha, max atom move = 4.25396e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019698 | 0.019698 | 0.019698 | 0.0 | 84.85 Neigh | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 3.23 Comm | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.002058 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5588 -515.77107 -515.77107 -93.703333 170.81685 -60.887272 -391.03958 -515.77107 0 5590 -515.77109 -515.77109 204.50833 106.08934 153.46458 353.97106 -515.77109 0 Loop time of 0.0234759 on 1 procs for 2 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 = -515.771072968 -515.771087858 -515.771087858 Force two-norm initial, final = 0.450272 0.432553 Force max component initial, final = 0.309081 0.279801 Final line search alpha, max atom move = 4.66303e-08 1.30472e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019823 | 0.019823 | 0.019823 | 0.0 | 84.44 Neigh | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 3.12 Comm | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.002195 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5590 -515.74203 -515.74203 241.43409 15.543367 162.37487 546.38403 -515.74203 0 5600 -515.74204 -515.74204 183.65589 -18.452419 115.18129 454.23879 -515.74204 0 5605 -515.74204 -515.74204 183.65589 -18.452419 115.18129 454.23879 -515.74204 0 Loop time of 0.0674858 on 1 procs for 15 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.74202862 -515.742043285 -515.742043285 Force two-norm initial, final = 0.513797 0.445128 Force max component initial, final = 0.431791 0.358974 Final line search alpha, max atom move = 5.31333e-08 1.90735e-08 Iterations, force evaluations = 15 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043514 | 0.043514 | 0.043514 | 0.0 | 64.48 Neigh | 0.016143 | 0.016143 | 0.016143 | 0.0 | 23.92 Comm | 0.0026846 | 0.0026846 | 0.0026846 | 0.0 | 3.98 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.08 Other | | 0.005063 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5605 -515.68713 -515.68713 315.89263 -173.18353 162.52658 958.33483 -515.68713 0 5612 -515.68998 -515.68998 52.530578 124.81269 10.210458 22.568588 -515.68998 0 Loop time of 0.0312171 on 1 procs for 7 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.687132357 -515.689975181 -515.689975181 Force two-norm initial, final = 0.809431 0.222227 Force max component initial, final = 0.757368 0.0986714 Final line search alpha, max atom move = 1.25193e-07 1.2353e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024649 | 0.024649 | 0.024649 | 0.0 | 78.96 Neigh | 0.0028758 | 0.0028758 | 0.0028758 | 0.0 | 9.21 Comm | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.12 Other | | 0.002658 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5612 -515.61372 -515.61372 280.85524 -64.455808 91.532445 815.48908 -515.61372 0 5620 -515.61436 -515.61436 132.18361 138.17357 199.84175 58.535502 -515.61436 0 Loop time of 0.033968 on 1 procs for 8 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.613719597 -515.614363166 -515.614363166 Force two-norm initial, final = 0.669243 0.234118 Force max component initial, final = 0.644562 0.15798 Final line search alpha, max atom move = 1.76314e-07 2.78541e-08 Iterations, force evaluations = 8 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025825 | 0.025825 | 0.025825 | 0.0 | 76.03 Neigh | 0.004184 | 0.004184 | 0.004184 | 0.0 | 12.32 Comm | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002759 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5620 -515.52119 -515.52119 426.23493 -95.771742 298.54174 1075.9348 -515.52119 0 5632 -515.52631 -515.52631 94.917617 157.73523 46.073647 80.943971 -515.52631 0 Loop time of 0.04936 on 1 procs for 12 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 = -515.52119214 -515.526308571 -515.526308571 Force two-norm initial, final = 0.957732 0.15834 Force max component initial, final = 0.8505 0.124741 Final line search alpha, max atom move = 3.05809e-07 3.8147e-08 Iterations, force evaluations = 12 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037909 | 0.037909 | 0.037909 | 0.0 | 76.80 Neigh | 0.0059204 | 0.0059204 | 0.0059204 | 0.0 | 11.99 Comm | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.08 Other | | 0.003842 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5632 -515.47589 -515.47589 313.83232 227.00361 -44.86022 759.35356 -515.47589 0 5634 -515.4759 -515.4759 206.27141 137.43329 -99.03068 580.41163 -515.4759 0 Loop time of 0.020988 on 1 procs for 2 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 = -515.475888061 -515.475900703 -515.475900703 Force two-norm initial, final = 0.660515 0.520385 Force max component initial, final = 0.600409 0.458927 Final line search alpha, max atom move = 4.1561e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016384 | 0.016384 | 0.016384 | 0.0 | 78.06 Neigh | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 11.12 Comm | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.07 Other | | 0.001544 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5634 -515.36836 -515.36836 529.72143 -148.72346 -27.731591 1765.6194 -515.36836 0 5644 -515.37853 -515.37853 609.44829 258.10591 555.36516 1014.8738 -515.37853 0 Loop time of 0.0305169 on 1 procs for 10 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.368364244 -515.378528138 -515.378528138 Force two-norm initial, final = 1.49861 0.942887 Force max component initial, final = 1.39613 0.802309 Final line search alpha, max atom move = 1.18866e-08 9.53674e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021935 | 0.021935 | 0.021935 | 0.0 | 71.88 Neigh | 0.0054626 | 0.0054626 | 0.0054626 | 0.0 | 17.90 Comm | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002025 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5644 -515.27584 -515.27584 895.60336 -50.378439 597.97634 2139.2122 -515.27584 0 5645 -515.27584 -515.27584 895.60336 -50.378439 597.97634 2139.2122 -515.27584 0 Loop time of 0.0207119 on 1 procs for 1 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 = -515.275838573 -515.275838573 -515.275838573 Force two-norm initial, final = 1.79848 1.79848 Force max component initial, final = 1.69166 1.69166 Final line search alpha, max atom move = 2.81876e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017517 | 0.017517 | 0.017517 | 0.0 | 84.57 Neigh | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 3.93 Comm | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.09 Other | | 0.001727 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5645 -515.17442 -515.17442 1177.7669 -341.46235 617.53277 3257.2303 -515.17442 0 5666 -515.19556 -515.19556 55.504664 35.417729 25.14294 105.95332 -515.19556 0 Loop time of 0.0513101 on 1 procs for 21 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.174424941 -515.195562761 -515.195562761 Force two-norm initial, final = 2.72248 0.156472 Force max component initial, final = 2.57577 0.0837762 Final line search alpha, max atom move = 2.80816e-07 2.35257e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036113 | 0.036113 | 0.036113 | 0.0 | 70.38 Neigh | 0.0092306 | 0.0092306 | 0.0092306 | 0.0 | 17.99 Comm | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.004058 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5666 -515.11688 -515.11688 302.82797 -107.80161 9.6212846 1006.6642 -515.11688 0 5683 -515.1214 -515.1214 31.534001 -17.906988 -10.884354 123.39334 -515.1214 0 Loop time of 0.0421412 on 1 procs for 17 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 = -515.116881882 -515.121401472 -515.121401472 Force two-norm initial, final = 0.865159 0.131225 Force max component initial, final = 0.796741 0.0976599 Final line search alpha, max atom move = 4.61852e-07 4.51044e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027827 | 0.027827 | 0.027827 | 0.0 | 66.03 Neigh | 0.0098107 | 0.0098107 | 0.0098107 | 0.0 | 23.28 Comm | 0.001632 | 0.001632 | 0.001632 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.002845 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5683 -515.06073 -515.06073 243.39685 -85.169122 -45.296654 860.65631 -515.06073 0 5699 -515.06415 -515.06415 86.613373 131.83997 88.021806 39.978338 -515.06415 0 Loop time of 0.0368731 on 1 procs for 16 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 = -515.060731696 -515.064148589 -515.064148589 Force two-norm initial, final = 0.711484 0.153411 Force max component initial, final = 0.681356 0.1044 Final line search alpha, max atom move = 3.21598e-07 3.35748e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025742 | 0.025742 | 0.025742 | 0.0 | 69.81 Neigh | 0.0073318 | 0.0073318 | 0.0073318 | 0.0 | 19.88 Comm | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.09 Other | | 0.002457 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5699 -515.02174 -515.02174 244.60448 89.389182 45.905337 598.51893 -515.02174 0 5700 -515.02175 -515.02175 -156.40759 -187.29778 -206.85808 -75.066921 -515.02175 0 5724 -515.02687 -515.02687 193.543 200.11342 172.82291 207.69268 -515.02687 0 Loop time of 0.0640159 on 1 procs for 25 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 = -515.021744305 -515.026870191 -515.026870191 Force two-norm initial, final = 0.515481 0.272249 Force max component initial, final = 0.473914 0.164454 Final line search alpha, max atom move = 1.15981e-07 1.90735e-08 Iterations, force evaluations = 25 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040883 | 0.040883 | 0.040883 | 0.0 | 63.86 Neigh | 0.015765 | 0.015765 | 0.015765 | 0.0 | 24.63 Comm | 0.002754 | 0.002754 | 0.002754 | 0.0 | 4.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.08 Other | | 0.004543 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5724 -515.00319 -515.00319 292.39035 173.58642 135.24868 568.33596 -515.00319 0 5726 -515.0032 -515.0032 72.01783 -3.5946656 -32.058218 251.70637 -515.0032 0 Loop time of 0.02686 on 1 procs for 2 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 = -515.003190732 -515.003201722 -515.003201722 Force two-norm initial, final = 0.489722 0.217506 Force max component initial, final = 0.450089 0.199346 Final line search alpha, max atom move = 1.91361e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02126 | 0.02126 | 0.02126 | 0.0 | 79.15 Neigh | 0.002306 | 0.002306 | 0.002306 | 0.0 | 8.59 Comm | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.002359 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5726 -514.99556 -514.99556 129.49293 -1.0483128 -47.837522 437.36462 -514.99556 0 5727 -514.99556 -514.99556 129.49293 -1.0483128 -47.837522 437.36462 -514.99556 0 Loop time of 0.017782 on 1 procs for 1 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 = -514.995559626 -514.995559626 -514.995559626 Force two-norm initial, final = 0.364395 0.364395 Force max component initial, final = 0.346411 0.346411 Final line search alpha, max atom move = 5.50602e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015139 | 0.015139 | 0.015139 | 0.0 | 85.14 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 4.30 Comm | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.00134 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5727 -515.00408 -515.00408 145.52085 36.399864 -38.166114 438.3288 -515.00408 0 5728 -515.00408 -515.00408 145.52085 36.399864 -38.166114 438.3288 -515.00408 0 Loop time of 0.02355 on 1 procs for 1 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 = -515.004075519 -515.004075519 -515.004075519 Force two-norm initial, final = 0.36107 0.36107 Force max component initial, final = 0.347175 0.347175 Final line search alpha, max atom move = 5.49391e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019509 | 0.019509 | 0.019509 | 0.0 | 82.84 Neigh | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 5.18 Comm | 0.0007 | 0.0007 | 0.0007 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.0021 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5728 -515.02881 -515.02881 112.9 100.42434 -7.3699108 245.64557 -515.02881 0 5734 -515.02882 -515.02882 12.463951 12.079541 -42.169245 67.481558 -515.02882 0 Loop time of 0.0301771 on 1 procs for 6 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 = -515.028809901 -515.028818847 -515.028818847 Force two-norm initial, final = 0.219705 0.0899463 Force max component initial, final = 0.194562 0.0534486 Final line search alpha, max atom move = 1.42743e-06 7.62939e-08 Iterations, force evaluations = 6 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022016 | 0.022016 | 0.022016 | 0.0 | 72.96 Neigh | 0.0050344 | 0.0050344 | 0.0050344 | 0.0 | 16.68 Comm | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002056 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5734 -515.06942 -515.06942 -80.555441 83.151218 -3.1040399 -321.7135 -515.06942 0 5739 -515.06993 -515.06993 260.62604 119.32337 387.86719 274.68756 -515.06993 0 Loop time of 0.0242178 on 1 procs for 5 steps with 116 atoms 115.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.069424154 -515.069934499 -515.069934499 Force two-norm initial, final = 0.300485 0.391532 Force max component initial, final = 0.254826 0.307191 Final line search alpha, max atom move = 6.87781e-08 2.1128e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019931 | 0.019931 | 0.019931 | 0.0 | 82.30 Neigh | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 6.46 Comm | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001964 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5739 -515.12616 -515.12616 103.02345 198.86825 420.75553 -310.55344 -515.12616 0 5759 -515.12865 -515.12865 58.530592 14.58641 52.442012 108.56335 -515.12865 0 Loop time of 0.048882 on 1 procs for 20 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 = -515.12615806 -515.128648053 -515.128648053 Force two-norm initial, final = 0.485461 0.112572 Force max component initial, final = 0.333201 0.0859815 Final line search alpha, max atom move = 6.60013e-07 5.67489e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036536 | 0.036536 | 0.036536 | 0.0 | 74.74 Neigh | 0.0065246 | 0.0065246 | 0.0065246 | 0.0 | 13.35 Comm | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.004069 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5759 -515.20051 -515.20051 -149.2625 146.36453 65.27743 -659.42946 -515.20051 0 5764 -515.2021 -515.2021 498.52256 365.78389 628.40679 501.37699 -515.2021 0 Loop time of 0.0272901 on 1 procs for 5 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 = -515.200506655 -515.202096857 -515.202096857 Force two-norm initial, final = 0.573014 0.703226 Force max component initial, final = 0.522159 0.497447 Final line search alpha, max atom move = 1.62137e-08 8.06547e-09 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02071 | 0.02071 | 0.02071 | 0.0 | 75.89 Neigh | 0.0035458 | 0.0035458 | 0.0035458 | 0.0 | 12.99 Comm | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002091 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5764 -515.28352 -515.28352 266.45086 568.08632 618.91913 -387.65288 -515.28352 0 5778 -515.2883 -515.2883 280.90952 540.41825 57.870194 244.44013 -515.2883 0 Loop time of 0.0365829 on 1 procs for 14 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 = -515.283521041 -515.288297804 -515.288297804 Force two-norm initial, final = 0.787148 0.474938 Force max component initial, final = 0.489873 0.427704 Final line search alpha, max atom move = 4.33134e-08 1.85253e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025801 | 0.025801 | 0.025801 | 0.0 | 70.53 Neigh | 0.0070047 | 0.0070047 | 0.0070047 | 0.0 | 19.15 Comm | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002458 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5778 -515.37706 -515.37706 19.214607 789.75397 20.398773 -752.50892 -515.37706 0 5795 -515.38188 -515.38188 40.653362 -179.44565 176.10052 125.30522 -515.38188 0 Loop time of 0.0416749 on 1 procs for 17 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 = -515.377058404 -515.381875407 -515.381875407 Force two-norm initial, final = 0.906212 0.246989 Force max component initial, final = 0.624999 0.141926 Final line search alpha, max atom move = 1.22509e-07 1.73873e-08 Iterations, force evaluations = 17 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031575 | 0.031575 | 0.031575 | 0.0 | 75.76 Neigh | 0.0058122 | 0.0058122 | 0.0058122 | 0.0 | 13.95 Comm | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.08 Other | | 0.002872 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5795 -515.47453 -515.47453 -266.95345 45.560276 114.5052 -960.92582 -515.47453 0 5800 -515.47709 -515.47709 172.93976 88.59325 54.336176 375.88985 -515.47709 0 5801 -515.47709 -515.47709 172.93976 88.59325 54.336176 375.88985 -515.47709 0 Loop time of 0.0266562 on 1 procs for 6 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.474530624 -515.477085393 -515.477085393 Force two-norm initial, final = 0.810376 0.332534 Force max component initial, final = 0.760324 0.297463 Final line search alpha, max atom move = 9.4207e-08 2.80231e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019326 | 0.019326 | 0.019326 | 0.0 | 72.50 Neigh | 0.0044982 | 0.0044982 | 0.0044982 | 0.0 | 16.88 Comm | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 3.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.001925 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5801 -515.56464 -515.56464 -155.94951 244.77252 -14.621144 -697.99991 -515.56464 0 5803 -515.56476 -515.56476 210.77623 192.81324 165.42133 274.09411 -515.56476 0 Loop time of 0.0186548 on 1 procs for 2 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.564639503 -515.56476245 -515.56476245 Force two-norm initial, final = 0.6673 0.436191 Force max component initial, final = 0.552112 0.216829 Final line search alpha, max atom move = 4.14029e-08 8.97734e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01534 | 0.01534 | 0.01534 | 0.0 | 82.23 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 4.07 Comm | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.05 Other | | 0.001982 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5803 -515.6389 -515.6389 -95.164642 283.12854 110.03272 -678.65518 -515.6389 0 5816 -515.65937 -515.65937 37.4314 96.167845 94.184624 -78.058269 -515.65937 0 Loop time of 0.0355051 on 1 procs for 13 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.638896021 -515.659371178 -515.659371178 Force two-norm initial, final = 0.799052 0.258532 Force max component initial, final = 0.536695 0.0760132 Final line search alpha, max atom move = 9.59037e-08 7.28995e-09 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030434 | 0.030434 | 0.030434 | 0.0 | 85.72 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 2.11 Comm | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.003217 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5816 -515.72716 -515.72716 -232.32193 176.80495 73.661428 -947.43216 -515.72716 0 5818 -515.72736 -515.72736 253.10033 274.94582 247.43055 236.92463 -515.72736 0 Loop time of 0.0179608 on 1 procs for 2 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.727159978 -515.727361479 -515.727361479 Force two-norm initial, final = 0.836042 0.484943 Force max component initial, final = 0.748968 0.217275 Final line search alpha, max atom move = 3.65341e-08 7.93793e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015251 | 0.015251 | 0.015251 | 0.0 | 84.91 Neigh | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 4.29 Comm | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001398 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5818 -515.77082 -515.77082 63.86759 288.01704 268.06715 -364.48143 -515.77082 0 5819 -515.77082 -515.77082 63.86759 288.01704 268.06715 -364.48143 -515.77082 0 Loop time of 0.020035 on 1 procs for 1 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 = -515.770821087 -515.770821087 -515.770821087 Force two-norm initial, final = 0.613145 0.613145 Force max component initial, final = 0.288051 0.288051 Final line search alpha, max atom move = 3.31079e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016975 | 0.016975 | 0.016975 | 0.0 | 84.73 Neigh | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 3.95 Comm | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.00166 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5819 -515.78743 -515.78743 -46.698527 208.50389 323.90695 -672.50642 -515.78743 0 5824 -515.79603 -515.79603 168.91655 496.10813 -200.93514 211.57665 -515.79603 0 Loop time of 0.0242329 on 1 procs for 5 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 = -515.787432159 -515.796030661 -515.796030661 Force two-norm initial, final = 0.782246 0.51647 Force max component initial, final = 0.531483 0.392024 Final line search alpha, max atom move = 2.63545e-08 1.03316e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020706 | 0.020706 | 0.020706 | 0.0 | 85.44 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 3.20 Comm | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.002026 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5824 -515.78468 -515.78468 145.95597 316.46718 -110.44494 231.84568 -515.78468 0 5828 -515.7847 -515.7847 53.334659 179.44163 -131.86698 112.42932 -515.7847 0 Loop time of 0.0245161 on 1 procs for 4 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.784680011 -515.784704899 -515.784704899 Force two-norm initial, final = 0.40789 0.318311 Force max component initial, final = 0.250051 0.141784 Final line search alpha, max atom move = 6.72623e-08 9.53674e-09 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021785 | 0.021785 | 0.021785 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.002056 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5828 -515.74574 -515.74574 127.93363 -68.178797 -12.192216 464.17191 -515.74574 0 5839 -515.75245 -515.75245 122.45975 197.52424 39.657115 130.19791 -515.75245 0 Loop time of 0.0346072 on 1 procs for 11 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 = -515.74574235 -515.752445362 -515.752445362 Force two-norm initial, final = 0.464388 0.281674 Force max component initial, final = 0.366776 0.156089 Final line search alpha, max atom move = 1.22196e-07 1.90735e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027482 | 0.027482 | 0.027482 | 0.0 | 79.41 Neigh | 0.0031869 | 0.0031869 | 0.0031869 | 0.0 | 9.21 Comm | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.002785 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5839 -515.68904 -515.68904 295.08557 -92.031451 183.15009 794.13807 -515.68904 0 5846 -515.69224 -515.69224 28.789506 18.495594 102.29258 -34.419652 -515.69224 0 Loop time of 0.0274608 on 1 procs for 7 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.689044433 -515.692236095 -515.692236095 Force two-norm initial, final = 0.725482 0.153985 Force max component initial, final = 0.627479 0.0808386 Final line search alpha, max atom move = 2.69281e-07 2.17683e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0212 | 0.0212 | 0.0212 | 0.0 | 77.20 Neigh | 0.0031619 | 0.0031619 | 0.0031619 | 0.0 | 11.51 Comm | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.002151 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5846 -515.61434 -515.61434 266.88079 -282.46843 254.45782 828.65297 -515.61434 0 5857 -515.61744 -515.61744 415.74704 815.39848 189.26584 242.57679 -515.61744 0 Loop time of 0.0316629 on 1 procs for 11 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.614336462 -515.617438886 -515.617438886 Force two-norm initial, final = 0.758025 0.693372 Force max component initial, final = 0.654871 0.644665 Final line search alpha, max atom move = 1.47933e-08 9.53674e-09 Iterations, force evaluations = 11 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024373 | 0.024373 | 0.024373 | 0.0 | 76.98 Neigh | 0.0037692 | 0.0037692 | 0.0037692 | 0.0 | 11.90 Comm | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.0024 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5857 -515.5323 -515.5323 677.20172 494.07078 333.89655 1203.6378 -515.5323 0 5867 -515.5349 -515.5349 15.908512 44.951343 22.066661 -19.292466 -515.5349 0 Loop time of 0.031302 on 1 procs for 10 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.5323017 -515.534903591 -515.534903591 Force two-norm initial, final = 1.09812 0.123482 Force max component initial, final = 0.951179 0.0355355 Final line search alpha, max atom move = 5.36744e-07 1.90735e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022382 | 0.022382 | 0.022382 | 0.0 | 71.50 Neigh | 0.0056813 | 0.0056813 | 0.0056813 | 0.0 | 18.15 Comm | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002099 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5867 -515.45101 -515.45101 283.22009 -250.41208 146.42461 953.64775 -515.45101 0 5877 -515.4549 -515.4549 311.31001 411.01845 308.01336 214.89822 -515.4549 0 Loop time of 0.0282691 on 1 procs for 10 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 = -515.45100604 -515.45489936 -515.45489936 Force two-norm initial, final = 0.8278 0.448821 Force max component initial, final = 0.753949 0.325047 Final line search alpha, max atom move = 5.58204e-08 1.81443e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021413 | 0.021413 | 0.021413 | 0.0 | 75.75 Neigh | 0.0038722 | 0.0038722 | 0.0038722 | 0.0 | 13.70 Comm | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.00202 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5877 -515.37974 -515.37974 582.75893 207.09659 408.76269 1132.4175 -515.37974 0 5879 -515.37979 -515.37979 372.73412 56.942562 230.28093 830.97886 -515.37979 0 Loop time of 0.021487 on 1 procs for 2 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.379738469 -515.379791574 -515.379791574 Force two-norm initial, final = 0.990214 0.717316 Force max component initial, final = 0.895343 0.657039 Final line search alpha, max atom move = 1.45147e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017641 | 0.017641 | 0.017641 | 0.0 | 82.10 Neigh | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 7.11 Comm | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001646 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5879 -515.31413 -515.31413 647.18158 -64.817864 322.84547 1683.5171 -515.31413 0 5893 -515.32314 -515.32314 368.13276 15.260649 306.85503 782.28261 -515.32314 0 Loop time of 0.0351601 on 1 procs for 14 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.314133681 -515.323137386 -515.323137386 Force two-norm initial, final = 1.41993 0.675091 Force max component initial, final = 1.33123 0.618594 Final line search alpha, max atom move = 1.53441e-08 9.4918e-09 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024503 | 0.024503 | 0.024503 | 0.0 | 69.69 Neigh | 0.0070274 | 0.0070274 | 0.0070274 | 0.0 | 19.99 Comm | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.002316 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5893 -515.27705 -515.27705 589.19294 -44.866704 362.79659 1449.6489 -515.27705 0 5895 -515.27711 -515.27711 123.74502 -288.28855 -5.0859244 664.60955 -515.27711 0 Loop time of 0.024734 on 1 procs for 2 steps with 116 atoms 113.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.27704998 -515.277110461 -515.277110461 Force two-norm initial, final = 1.19334 0.595167 Force max component initial, final = 1.14664 0.525717 Final line search alpha, max atom move = 1.81404e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020299 | 0.020299 | 0.020299 | 0.0 | 82.07 Neigh | 0.001647 | 0.001647 | 0.001647 | 0.0 | 6.66 Comm | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.002006 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5895 -515.24518 -515.24518 292.07764 -329.05617 35.485974 1169.8031 -515.24518 0 5896 -515.24518 -515.24518 292.07764 -329.05617 35.485974 1169.8031 -515.24518 0 Loop time of 0.019208 on 1 procs for 1 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.24517525 -515.24517525 -515.24517525 Force two-norm initial, final = 0.994197 0.994197 Force max component initial, final = 0.925535 0.925535 Final line search alpha, max atom move = 1.0304e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016219 | 0.016219 | 0.016219 | 0.0 | 84.44 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 4.06 Comm | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001607 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5896 -515.22798 -515.22798 405.13455 -345.21414 57.84901 1502.7688 -515.22798 0 5897 -515.22798 -515.22798 405.13455 -345.21414 57.84901 1502.7688 -515.22798 0 Loop time of 0.0249629 on 1 procs for 1 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 = -515.227984704 -515.227984704 -515.227984704 Force two-norm initial, final = 1.25906 1.25906 Force max component initial, final = 1.18897 1.18897 Final line search alpha, max atom move = 4.01049e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020751 | 0.020751 | 0.020751 | 0.0 | 83.13 Neigh | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 4.65 Comm | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.002255 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5897 -515.22586 -515.22586 456.37463 -328.83733 57.283252 1640.678 -515.22586 0 5898 -515.22586 -515.22586 456.37463 -328.83733 57.283252 1640.678 -515.22586 0 Loop time of 0.0253999 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.225855033 -515.225855033 -515.225855033 Force two-norm initial, final = 1.36208 1.36208 Force max component initial, final = 1.29809 1.29809 Final line search alpha, max atom move = 3.67339e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021066 | 0.021066 | 0.021066 | 0.0 | 82.94 Neigh | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 4.55 Comm | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.002394 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5898 -515.23905 -515.23905 445.66003 -280.37082 35.153642 1582.1972 -515.23905 0 5899 -515.23905 -515.23905 445.66003 -280.37082 35.153642 1582.1972 -515.23905 0 Loop time of 0.025239 on 1 procs for 1 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.239054335 -515.239054335 -515.239054335 Force two-norm initial, final = 1.30215 1.30215 Force max component initial, final = 1.25182 1.25182 Final line search alpha, max atom move = 3.80916e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021207 | 0.021207 | 0.021207 | 0.0 | 84.02 Neigh | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 3.27 Comm | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.00234 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5899 -515.26765 -515.26765 374.91258 -208.42544 -3.7116246 1336.8748 -515.26765 0 5900 -515.26765 -515.26765 374.91258 -208.42544 -3.7116246 1336.8748 -515.26765 0 Loop time of 0.0187831 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.267645628 -515.267645628 -515.267645628 Force two-norm initial, final = 1.09163 1.09163 Force max component initial, final = 1.05772 1.05772 Final line search alpha, max atom move = 9.01632e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015615 | 0.015615 | 0.015615 | 0.0 | 83.13 Neigh | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 6.37 Comm | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.00141 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5900 -515.31117 -515.31117 246.56675 -116.04926 -56.631371 912.38087 -515.31117 0 5901 -515.31117 -515.31117 246.56675 -116.04926 -56.631371 912.38087 -515.31117 0 Loop time of 0.023839 on 1 procs for 1 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 = -515.31116705 -515.31116705 -515.31116705 Force two-norm initial, final = 0.749946 0.749946 Force max component initial, final = 0.721866 0.721866 Final line search alpha, max atom move = 1.32112e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020274 | 0.020274 | 0.020274 | 0.0 | 85.05 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 3.19 Comm | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.002072 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5901 -515.36788 -515.36788 77.984169 15.769886 -120.55835 338.74097 -515.36788 0 5902 -515.36788 -515.36788 77.984169 15.769886 -120.55835 338.74097 -515.36788 0 Loop time of 0.0170059 on 1 procs for 1 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 = -515.367882232 -515.367882232 -515.367882232 Force two-norm initial, final = 0.387117 0.387117 Force max component initial, final = 0.268008 0.268008 Final line search alpha, max atom move = 7.11676e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014214 | 0.014214 | 0.014214 | 0.0 | 83.58 Neigh | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 5.80 Comm | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001275 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5902 -515.43397 -515.43397 -106.69064 210.72648 -195.71208 -335.08631 -515.43397 0 5914 -515.43915 -515.43915 67.580849 42.833644 40.579236 119.32967 -515.43915 0 Loop time of 0.0301719 on 1 procs for 12 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 = -515.433968776 -515.439151366 -515.439151366 Force two-norm initial, final = 0.553664 0.120997 Force max component initial, final = 0.265117 0.094409 Final line search alpha, max atom move = 8.08122e-07 7.62939e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02353 | 0.02353 | 0.02353 | 0.0 | 77.99 Neigh | 0.0032861 | 0.0032861 | 0.0032861 | 0.0 | 10.89 Comm | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.10 Other | | 0.00234 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5914 -515.5136 -515.5136 -134.21393 308.8773 -59.335633 -652.18347 -515.5136 0 5932 -515.51628 -515.51628 46.11349 35.378212 46.157435 56.804824 -515.51628 0 Loop time of 0.033989 on 1 procs for 18 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 = -515.513597861 -515.516276582 -515.516276582 Force two-norm initial, final = 0.620951 0.0697198 Force max component initial, final = 0.515904 0.0449388 Final line search alpha, max atom move = 1.435e-06 6.44869e-08 Iterations, force evaluations = 18 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024867 | 0.024867 | 0.024867 | 0.0 | 73.16 Neigh | 0.0055125 | 0.0055125 | 0.0055125 | 0.0 | 16.22 Comm | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002361 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5932 -515.59231 -515.59231 -176.71309 309.93925 -78.042375 -762.03614 -515.59231 0 5934 -515.59272 -515.59272 185.72249 231.24729 149.42528 176.49491 -515.59272 0 Loop time of 0.019031 on 1 procs for 2 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.592310322 -515.592716109 -515.592716109 Force two-norm initial, final = 0.695733 0.351341 Force max component initial, final = 0.602683 0.182829 Final line search alpha, max atom move = 7.94029e-08 1.45171e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016168 | 0.016168 | 0.016168 | 0.0 | 84.96 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 4.09 Comm | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001508 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5934 -515.66001 -515.66001 -35.939907 462.66524 19.482536 -589.9675 -515.66001 0 5940 -515.66692 -515.66692 -10.862947 160.92142 -313.99486 120.48459 -515.66692 0 Loop time of 0.0242081 on 1 procs for 6 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 = -515.660011902 -515.666918876 -515.666918876 Force two-norm initial, final = 0.735878 0.335799 Force max component initial, final = 0.466498 0.248228 Final line search alpha, max atom move = 7.74541e-08 1.92263e-08 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01985 | 0.01985 | 0.01985 | 0.0 | 82.00 Neigh | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 6.75 Comm | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.12 Other | | 0.001931 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5940 -515.72421 -515.72421 -203.62538 388.47144 -441.03295 -558.31463 -515.72421 0 5942 -515.72429 -515.72429 243.02616 312.53238 172.11092 244.43517 -515.72429 0 Loop time of 0.0222979 on 1 procs for 2 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 = -515.724213392 -515.724288513 -515.724288513 Force two-norm initial, final = 0.69531 0.436265 Force max component initial, final = 0.441413 0.246989 Final line search alpha, max atom move = 5.33351e-08 1.31732e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018481 | 0.018481 | 0.018481 | 0.0 | 82.88 Neigh | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 5.20 Comm | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001963 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5942 -515.76084 -515.76084 111.08388 498.65426 66.98884 -232.39146 -515.76084 0 5943 -515.76084 -515.76084 111.08388 498.65426 66.98884 -232.39146 -515.76084 0 Loop time of 0.018338 on 1 procs for 1 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 = -515.760838241 -515.760838241 -515.760838241 Force two-norm initial, final = 0.569528 0.569528 Force max component initial, final = 0.394143 0.394143 Final line search alpha, max atom move = 2.41962e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016269 | 0.016269 | 0.016269 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001546 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5943 -515.77276 -515.77276 44.37552 611.97939 -11.371166 -467.48166 -515.77276 0 5944 -515.77276 -515.77276 44.37552 611.97939 -11.371166 -467.48166 -515.77276 0 Loop time of 0.0191309 on 1 procs for 1 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 = -515.772755547 -515.772755547 -515.772755547 Force two-norm initial, final = 0.727081 0.727081 Force max component initial, final = 0.483717 0.483717 Final line search alpha, max atom move = 1.97156e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016803 | 0.016803 | 0.016803 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.05 Other | | 0.001768 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5944 -515.75823 -515.75823 43.705725 628.34932 -60.592369 -436.63977 -515.75823 0 5945 -515.75823 -515.75823 43.705725 628.34932 -60.592369 -436.63977 -515.75823 0 Loop time of 0.0185549 on 1 procs for 1 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 = -515.758227354 -515.758227354 -515.758227354 Force two-norm initial, final = 0.708529 0.708529 Force max component initial, final = 0.496656 0.496656 Final line search alpha, max atom move = 1.92019e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016521 | 0.016521 | 0.016521 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.12 Other | | 0.001493 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5945 -515.71741 -515.71741 123.80895 559.53512 -72.79623 -115.31202 -515.71741 0 5946 -515.71741 -515.71741 123.80895 559.53512 -72.79623 -115.31202 -515.71741 0 Loop time of 0.017859 on 1 procs for 1 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 = -515.717405451 -515.717405451 -515.717405451 Force two-norm initial, final = 0.533514 0.533514 Force max component initial, final = 0.442264 0.442264 Final line search alpha, max atom move = 4.31269e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015857 | 0.015857 | 0.015857 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001479 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5946 -515.65239 -515.65239 296.39702 433.69117 -44.776051 500.27596 -515.65239 0 5947 -515.65239 -515.65239 296.39702 433.69117 -44.776051 500.27596 -515.65239 0 Loop time of 0.0239151 on 1 procs for 1 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 = -515.652391464 -515.652391464 -515.652391464 Force two-norm initial, final = 0.564727 0.564727 Force max component initial, final = 0.395425 0.395425 Final line search alpha, max atom move = 2.41177e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019722 | 0.019722 | 0.019722 | 0.0 | 82.47 Neigh | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 5.18 Comm | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.002156 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5947 -515.56671 -515.56671 557.80567 266.5336 18.161166 1388.7222 -515.56671 0 5961 -515.57054 -515.57054 311.77798 267.96514 50.741426 616.62737 -515.57054 0 Loop time of 0.0322161 on 1 procs for 14 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 = -515.566705818 -515.570536217 -515.570536217 Force two-norm initial, final = 1.16904 0.535165 Force max component initial, final = 1.09766 0.48735 Final line search alpha, max atom move = 2.09046e-08 1.01878e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024128 | 0.024128 | 0.024128 | 0.0 | 74.89 Neigh | 0.0045736 | 0.0045736 | 0.0045736 | 0.0 | 14.20 Comm | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.13 Other | | 0.002357 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5961 -515.47194 -515.47194 624.46982 53.064004 128.19488 1692.1506 -515.47194 0 5968 -515.47489 -515.47489 6.4318723 32.341953 -2.250344 -10.795992 -515.47489 0 Loop time of 0.0311069 on 1 procs for 7 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.471938564 -515.474888632 -515.474888632 Force two-norm initial, final = 1.37517 0.116307 Force max component initial, final = 1.33769 0.0357042 Final line search alpha, max atom move = 8.77004e-07 3.13127e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024379 | 0.024379 | 0.024379 | 0.0 | 78.37 Neigh | 0.0031102 | 0.0031102 | 0.0031102 | 0.0 | 10.00 Comm | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002571 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5968 -515.42778 -515.42778 204.72932 91.814765 -99.670993 622.04418 -515.42778 0 5973 -515.42781 -515.42781 86.284256 14.068271 -126.03733 370.82183 -515.42781 0 Loop time of 0.0263989 on 1 procs for 5 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.427779514 -515.427806262 -515.427806262 Force two-norm initial, final = 0.527382 0.347393 Force max component initial, final = 0.491952 0.293267 Final line search alpha, max atom move = 6.5038e-08 1.90735e-08 Iterations, force evaluations = 5 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01977 | 0.01977 | 0.01977 | 0.0 | 74.89 Neigh | 0.0038671 | 0.0038671 | 0.0038671 | 0.0 | 14.65 Comm | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.10 Other | | 0.001816 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5973 -515.31678 -515.31678 409.55731 -271.60356 -80.970137 1581.2456 -515.31678 0 6000 -515.32625 -515.32625 452.69296 -243.6088 812.66747 789.0202 -515.32625 0 6014 -515.32625 -515.32625 452.69252 -243.60897 812.66692 789.01962 -515.32625 0 Loop time of 0.101157 on 1 procs for 41 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.316775497 -515.326247004 -515.326247004 Force two-norm initial, final = 1.35193 0.923477 Force max component initial, final = 1.25063 0.64301 Final line search alpha, max atom move = 0.00777593 0.005 Iterations, force evaluations = 41 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05702 | 0.05702 | 0.05702 | 0.0 | 56.37 Neigh | 0.03359 | 0.03359 | 0.03359 | 0.0 | 33.21 Comm | 0.0043221 | 0.0043221 | 0.0043221 | 0.0 | 4.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.08 Other | | 0.00613 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6014 -515.22026 -515.22026 742.99989 -544.50011 838.48869 1935.0111 -515.22026 0 6024 -515.2261 -515.2261 235.8216 -63.448337 258.58211 512.33102 -515.2261 0 Loop time of 0.032274 on 1 procs for 10 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 = -515.220264407 -515.226103611 -515.226103611 Force two-norm initial, final = 1.76629 0.498179 Force max component initial, final = 1.53057 0.405233 Final line search alpha, max atom move = 4.7068e-08 1.90735e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023582 | 0.023582 | 0.023582 | 0.0 | 73.07 Neigh | 0.0050881 | 0.0050881 | 0.0050881 | 0.0 | 15.77 Comm | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002433 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6024 -515.13024 -515.13024 505.25831 -298.81227 258.40755 1556.1797 -515.13024 0 6051 -515.14095 -515.14095 250.82128 97.092947 239.07483 416.29606 -515.14095 0 Loop time of 0.0571899 on 1 procs for 27 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.130235754 -515.140946566 -515.140946566 Force two-norm initial, final = 1.30436 0.393504 Force max component initial, final = 1.23141 0.32938 Final line search alpha, max atom move = 5.68476e-08 1.87244e-08 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041555 | 0.041555 | 0.041555 | 0.0 | 72.66 Neigh | 0.0091846 | 0.0091846 | 0.0091846 | 0.0 | 16.06 Comm | 0.0020235 | 0.0020235 | 0.0020235 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.08 Other | | 0.004379 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6051 -515.06137 -515.06137 503.49998 -20.470862 217.45508 1313.5157 -515.06137 0 6063 -515.06443 -515.06443 105.58745 66.170723 149.79837 100.79326 -515.06443 0 Loop time of 0.033778 on 1 procs for 12 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 = -515.061372401 -515.064434675 -515.064434675 Force two-norm initial, final = 1.07974 0.186378 Force max component initial, final = 1.0397 0.11861 Final line search alpha, max atom move = 2.36122e-07 2.80065e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02285 | 0.02285 | 0.02285 | 0.0 | 67.65 Neigh | 0.007452 | 0.007452 | 0.007452 | 0.0 | 22.06 Comm | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.06 Other | | 0.002181 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6063 -515.00139 -515.00139 326.63855 14.123161 115.168 850.62449 -515.00139 0 6084 -515.00823 -515.00823 117.2158 199.58078 4.7483748 147.31825 -515.00823 0 Loop time of 0.0423169 on 1 procs for 21 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.00138886 -515.008234486 -515.008234486 Force two-norm initial, final = 0.735361 0.218292 Force max component initial, final = 0.673512 0.158079 Final line search alpha, max atom move = 2.39227e-07 3.78167e-08 Iterations, force evaluations = 21 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029074 | 0.029074 | 0.029074 | 0.0 | 68.71 Neigh | 0.0087326 | 0.0087326 | 0.0087326 | 0.0 | 20.64 Comm | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.07 Other | | 0.002928 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6084 -514.96626 -514.96626 276.50162 174.0378 -34.709116 690.17618 -514.96626 0 6100 -514.96764 -514.96764 -41.368586 0.1402687 -160.95731 36.711285 -514.96764 0 6105 -514.96889 -514.96889 70.746212 74.99332 113.6409 23.604416 -514.96889 0 Loop time of 0.0482571 on 1 procs for 21 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 = -514.966261592 -514.96889129 -514.96889129 Force two-norm initial, final = 0.589092 0.189193 Force max component initial, final = 0.546639 0.090032 Final line search alpha, max atom move = 2.77016e-07 2.49403e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033391 | 0.033391 | 0.033391 | 0.0 | 69.19 Neigh | 0.0097673 | 0.0097673 | 0.0097673 | 0.0 | 20.24 Comm | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 3.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.003315 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6105 -514.94453 -514.94453 174.86256 59.504529 82.187206 382.89595 -514.94453 0 6112 -514.94574 -514.94574 7.8155787 -25.894271 3.7634549 45.577552 -514.94574 0 Loop time of 0.027719 on 1 procs for 7 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.944532881 -514.945738797 -514.945738797 Force two-norm initial, final = 0.375576 0.0683629 Force max component initial, final = 0.303319 0.0361068 Final line search alpha, max atom move = 1.80633e-06 6.52207e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01928 | 0.01928 | 0.01928 | 0.0 | 69.56 Neigh | 0.0055907 | 0.0055907 | 0.0055907 | 0.0 | 20.17 Comm | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.001819 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 14 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6112 -514.93856 -514.93856 61.113331 -19.69101 -10.862357 213.89336 -514.93856 0 6113 -514.93856 -514.93856 61.113331 -19.69101 -10.862357 213.89336 -514.93856 0 Loop time of 0.019995 on 1 procs for 1 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 = -514.938562021 -514.938562021 -514.938562021 Force two-norm initial, final = 0.18415 0.18415 Force max component initial, final = 0.169463 0.169463 Final line search alpha, max atom move = 2.25105e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016845 | 0.016845 | 0.016845 | 0.0 | 84.25 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 3.81 Comm | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.00174 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6113 -514.94806 -514.94806 65.628213 14.100517 -5.9975382 188.78166 -514.94806 0 6114 -514.94806 -514.94806 65.628213 14.100517 -5.9975382 188.78166 -514.94806 0 Loop time of 0.0193162 on 1 procs for 1 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 = -514.948061375 -514.948061375 -514.948061375 Force two-norm initial, final = 0.163247 0.163247 Force max component initial, final = 0.149567 0.149567 Final line search alpha, max atom move = 2.55049e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01643 | 0.01643 | 0.01643 | 0.0 | 85.06 Neigh | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 4.07 Comm | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001538 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6114 -514.97416 -514.97416 14.309658 65.608859 14.376458 -37.056342 -514.97416 0 6118 -514.9743 -514.9743 225.31541 56.403476 515.39759 104.14516 -514.9743 0 Loop time of 0.0239432 on 1 procs for 4 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 = -514.974156947 -514.974298257 -514.974298257 Force two-norm initial, final = 0.111623 0.42044 Force max component initial, final = 0.0519804 0.408361 Final line search alpha, max atom move = 4.99359e-08 2.03919e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02106 | 0.02106 | 0.02106 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.002182 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6118 -515.01682 -515.01682 106.70884 108.28363 542.18729 -330.34441 -515.01682 0 6125 -515.01735 -515.01735 15.414444 -54.882432 -8.1407658 109.26653 -515.01735 0 Loop time of 0.0279341 on 1 procs for 7 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 = -515.016821988 -515.017346643 -515.017346643 Force two-norm initial, final = 0.526857 0.10667 Force max component initial, final = 0.429505 0.0865757 Final line search alpha, max atom move = 7.49765e-07 6.49114e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019933 | 0.019933 | 0.019933 | 0.0 | 71.36 Neigh | 0.0050061 | 0.0050061 | 0.0050061 | 0.0 | 17.92 Comm | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.001987 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6125 -515.07571 -515.07571 -170.10219 0.83907716 14.483416 -525.62907 -515.07571 0 6130 -515.07718 -515.07718 62.721868 219.92882 187.36668 -219.12989 -515.07718 0 Loop time of 0.0253441 on 1 procs for 5 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.075707176 -515.077181 -515.077181 Force two-norm initial, final = 0.459427 0.297574 Force max component initial, final = 0.416393 0.174202 Final line search alpha, max atom move = 1.07169e-07 1.86691e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019865 | 0.019865 | 0.019865 | 0.0 | 78.38 Neigh | 0.0026336 | 0.0026336 | 0.0026336 | 0.0 | 10.39 Comm | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.001981 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6130 -515.14948 -515.14948 -166.27116 321.98947 200.06517 -1020.8681 -515.14948 0 6141 -515.15263 -515.15263 46.497593 69.877299 -8.9149558 78.530435 -515.15263 0 Loop time of 0.043946 on 1 procs for 11 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 = -515.149475667 -515.152627598 -515.152627598 Force two-norm initial, final = 0.898619 0.14499 Force max component initial, final = 0.808553 0.0622098 Final line search alpha, max atom move = 3.066e-07 1.90735e-08 Iterations, force evaluations = 11 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031376 | 0.031376 | 0.031376 | 0.0 | 71.40 Neigh | 0.0076389 | 0.0076389 | 0.0076389 | 0.0 | 17.38 Comm | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003337 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6141 -515.23618 -515.23618 -205.07185 255.59872 -14.216012 -856.59825 -515.23618 0 6149 -515.24012 -515.24012 130.46876 209.3157 186.46306 -4.3724672 -515.24012 0 Loop time of 0.0343812 on 1 procs for 8 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.236184853 -515.240122256 -515.240122256 Force two-norm initial, final = 0.756687 0.263553 Force max component initial, final = 0.678296 0.165686 Final line search alpha, max atom move = 1.50969e-07 2.50133e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022058 | 0.022058 | 0.022058 | 0.0 | 64.16 Neigh | 0.0091228 | 0.0091228 | 0.0091228 | 0.0 | 26.53 Comm | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.07 Other | | 0.00213 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6149 -515.32956 -515.32956 -139.36751 446.53392 164.10457 -1028.741 -515.32956 0 6151 -515.32999 -515.32999 161.1952 156.57991 112.7567 214.24899 -515.32999 0 Loop time of 0.024673 on 1 procs for 2 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 = -515.329561718 -515.329994301 -515.329994301 Force two-norm initial, final = 0.949061 0.384386 Force max component initial, final = 0.814363 0.169646 Final line search alpha, max atom move = 5.39344e-08 9.14978e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020993 | 0.020993 | 0.020993 | 0.0 | 85.09 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 3.08 Comm | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002175 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6151 -515.41522 -515.41522 -124.89297 357.79849 77.815755 -810.29315 -515.41522 0 6176 -515.43867 -515.43867 64.645972 189.89323 -260.12991 264.1746 -515.43867 0 Loop time of 0.0500479 on 1 procs for 25 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 = -515.415224839 -515.438665655 -515.438665655 Force two-norm initial, final = 0.895726 0.368992 Force max component initial, final = 0.641321 0.209102 Final line search alpha, max atom move = 9.12161e-08 1.90735e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036526 | 0.036526 | 0.036526 | 0.0 | 72.98 Neigh | 0.0079582 | 0.0079582 | 0.0079582 | 0.0 | 15.90 Comm | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.09 Other | | 0.003756 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6176 -515.53442 -515.53442 -292.89 347.47452 -310.0277 -916.11682 -515.53442 0 6179 -515.53468 -515.53468 223.58266 316.08935 168.2154 186.44324 -515.53468 0 Loop time of 0.028156 on 1 procs for 3 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.534418676 -515.534682296 -515.534682296 Force two-norm initial, final = 0.869259 0.443046 Force max component initial, final = 0.724715 0.249937 Final line search alpha, max atom move = 3.81566e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023838 | 0.023838 | 0.023838 | 0.0 | 84.66 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 2.78 Comm | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.11 Other | | 0.002624 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6179 -515.61746 -515.61746 -117.28205 395.99121 131.42598 -879.26333 -515.61746 0 6185 -515.62805 -515.62805 25.921947 248.48369 -105.5528 -65.165054 -515.62805 0 Loop time of 0.0216761 on 1 procs for 6 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 = -515.617463499 -515.628051208 -515.628051208 Force two-norm initial, final = 0.942513 0.318792 Force max component initial, final = 0.695353 0.196452 Final line search alpha, max atom move = 8.16645e-08 1.60431e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01855 | 0.01855 | 0.01855 | 0.0 | 85.58 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 3.69 Comm | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001672 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6185 -515.70077 -515.70077 -280.66819 287.17627 -110.99723 -1018.1836 -515.70077 0 6188 -515.70101 -515.70101 252.73385 292.55623 215.77187 249.87345 -515.70101 0 Loop time of 0.0204921 on 1 procs for 3 steps with 116 atoms 117.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.700766654 -515.701009561 -515.701009561 Force two-norm initial, final = 0.92197 0.515242 Force max component initial, final = 0.805047 0.231213 Final line search alpha, max atom move = 4.12465e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01676 | 0.01676 | 0.01676 | 0.0 | 81.79 Neigh | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 7.48 Comm | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001555 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6188 -515.75167 -515.75167 22.024271 270.07594 251.74293 -455.74606 -515.75167 0 6195 -515.7681 -515.7681 222.80733 335.42646 332.40142 0.59412424 -515.7681 0 Loop time of 0.0276802 on 1 procs for 7 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.75167099 -515.768096715 -515.768096715 Force two-norm initial, final = 0.693015 0.50424 Force max component initial, final = 0.360233 0.265029 Final line search alpha, max atom move = 4.3459e-08 1.15179e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020465 | 0.020465 | 0.020465 | 0.0 | 73.94 Neigh | 0.0042937 | 0.0042937 | 0.0042937 | 0.0 | 15.51 Comm | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.001931 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 11 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6195 -515.79864 -515.79864 65.314179 237.56296 414.59682 -456.21724 -515.79864 0 6200 -515.80891 -515.80891 -154.14691 -261.60133 -39.663252 -161.17614 -515.80891 0 6215 -515.82442 -515.82442 288.11065 392.80029 162.20403 309.32763 -515.82442 0 Loop time of 0.039501 on 1 procs for 20 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.798636043 -515.824422358 -515.824422358 Force two-norm initial, final = 0.618373 0.503263 Force max component initial, final = 0.360492 0.310231 Final line search alpha, max atom move = 2.54524e-08 7.89613e-09 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029825 | 0.029825 | 0.029825 | 0.0 | 75.51 Neigh | 0.0053902 | 0.0053902 | 0.0053902 | 0.0 | 13.65 Comm | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 3.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.07 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.002874 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6215 -515.82674 -515.82674 238.72229 183.66374 286.93974 245.56339 -515.82674 0 6216 -515.82674 -515.82674 238.72229 183.66374 286.93974 245.56339 -515.82674 0 Loop time of 0.0176961 on 1 procs for 1 steps with 116 atoms 113.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.826735794 -515.826735794 -515.826735794 Force two-norm initial, final = 0.43623 0.43623 Force max component initial, final = 0.226633 0.226633 Final line search alpha, max atom move = 4.20801e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014624 | 0.014624 | 0.014624 | 0.0 | 82.64 Neigh | 0.001128 | 0.001128 | 0.001128 | 0.0 | 6.37 Comm | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001375 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6216 -515.79579 -515.79579 287.39166 -127.8029 437.28245 552.69543 -515.79579 0 6228 -515.8024 -515.8024 177.8542 295.86664 127.25811 110.43785 -515.8024 0 Loop time of 0.0314741 on 1 procs for 12 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.795789314 -515.802404107 -515.802404107 Force two-norm initial, final = 0.671626 0.324268 Force max component initial, final = 0.436534 0.233763 Final line search alpha, max atom move = 6.77049e-08 1.58269e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023437 | 0.023437 | 0.023437 | 0.0 | 74.46 Neigh | 0.0046825 | 0.0046825 | 0.0046825 | 0.0 | 14.88 Comm | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.11 Other | | 0.002249 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6228 -515.74552 -515.74552 318.41613 -56.938192 297.96494 714.22165 -515.74552 0 6239 -515.74975 -515.74975 453.18703 769.57294 595.51753 -5.5293719 -515.74975 0 Loop time of 0.0325401 on 1 procs for 11 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 = -515.745520392 -515.749754411 -515.749754411 Force two-norm initial, final = 0.691189 0.778563 Force max component initial, final = 0.564167 0.608067 Final line search alpha, max atom move = 1.64501e-08 1.00028e-08 Iterations, force evaluations = 11 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023695 | 0.023695 | 0.023695 | 0.0 | 72.82 Neigh | 0.0053661 | 0.0053661 | 0.0053661 | 0.0 | 16.49 Comm | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002267 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6239 -515.67535 -515.67535 667.0283 408.59564 779.99124 812.49802 -515.67535 0 6240 -515.67535 -515.67535 667.0283 408.59564 779.99124 812.49802 -515.67535 0 Loop time of 0.021996 on 1 procs for 1 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 = -515.675354093 -515.675354093 -515.675354093 Force two-norm initial, final = 0.994404 0.994404 Force max component initial, final = 0.641774 0.641774 Final line search alpha, max atom move = 7.42998e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01717 | 0.01717 | 0.01717 | 0.0 | 78.06 Neigh | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 6.85 Comm | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.002608 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6240 -515.58798 -515.58798 931.06457 27.025491 978.53408 1787.6341 -515.58798 0 6252 -515.59922 -515.59922 167.31593 252.19553 107.9716 141.78066 -515.59922 0 Loop time of 0.0328798 on 1 procs for 12 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 = -515.58797862 -515.599215052 -515.599215052 Force two-norm initial, final = 1.70193 0.298413 Force max component initial, final = 1.41201 0.199359 Final line search alpha, max atom move = 7.28579e-08 1.45249e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024249 | 0.024249 | 0.024249 | 0.0 | 73.75 Neigh | 0.004987 | 0.004987 | 0.004987 | 0.0 | 15.17 Comm | 0.001132 | 0.001132 | 0.001132 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.09 Other | | 0.002481 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6252 -515.51532 -515.51532 447.8541 -61.541773 289.1692 1115.9349 -515.51532 0 6264 -515.52171 -515.52171 300.15043 272.38402 128.08627 499.98099 -515.52171 0 Loop time of 0.031667 on 1 procs for 12 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 = -515.51531842 -515.52171309 -515.52171309 Force two-norm initial, final = 0.991716 0.483728 Force max component initial, final = 0.881912 0.395108 Final line search alpha, max atom move = 5.04815e-08 1.99457e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024901 | 0.024901 | 0.024901 | 0.0 | 78.64 Neigh | 0.003144 | 0.003144 | 0.003144 | 0.0 | 9.93 Comm | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002568 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6264 -515.44593 -515.44593 592.9089 59.70399 286.68882 1432.3339 -515.44593 0 6275 -515.4514 -515.4514 617.42462 18.059317 757.42044 1076.7941 -515.4514 0 Loop time of 0.0303931 on 1 procs for 11 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.445927824 -515.451397465 -515.451397465 Force two-norm initial, final = 1.20684 1.04876 Force max component initial, final = 1.13214 0.851043 Final line search alpha, max atom move = 1.1206e-08 9.53674e-09 Iterations, force evaluations = 11 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023249 | 0.023249 | 0.023249 | 0.0 | 76.49 Neigh | 0.0039294 | 0.0039294 | 0.0039294 | 0.0 | 12.93 Comm | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002178 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6275 -515.38867 -515.38867 904.3593 -91.731639 891.40437 1913.4052 -515.38867 0 6283 -515.39187 -515.39187 71.430647 101.96497 79.317125 33.009842 -515.39187 0 Loop time of 0.02882 on 1 procs for 8 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 = -515.388672669 -515.391874825 -515.391874825 Force two-norm initial, final = 1.69733 0.21196 Force max component initial, final = 1.51247 0.0806618 Final line search alpha, max atom move = 2.2437e-07 1.80981e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023232 | 0.023232 | 0.023232 | 0.0 | 80.61 Neigh | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 8.12 Comm | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.12 Other | | 0.002318 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6283 -515.34553 -515.34553 312.59724 45.706347 178.78604 713.29934 -515.34553 0 6287 -515.34554 -515.34554 272.3307 21.182097 147.18627 648.62374 -515.34554 0 Loop time of 0.030987 on 1 procs for 4 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 = -515.34553036 -515.345541653 -515.345541653 Force two-norm initial, final = 0.616194 0.563149 Force max component initial, final = 0.564144 0.512995 Final line search alpha, max atom move = 3.71806e-08 1.90735e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022653 | 0.022653 | 0.022653 | 0.0 | 73.11 Neigh | 0.0047369 | 0.0047369 | 0.0047369 | 0.0 | 15.29 Comm | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002501 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6287 -515.31289 -515.31289 455.93659 -18.817161 218.9578 1167.6691 -515.31289 0 6300 -515.32119 -515.32119 -96.304327 -180.16137 83.939843 -192.69146 -515.32119 0 6306 -515.32226 -515.32226 70.429218 72.409673 71.052442 67.825539 -515.32226 0 Loop time of 0.034363 on 1 procs for 19 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.312893383 -515.32225655 -515.32225655 Force two-norm initial, final = 0.978799 0.134409 Force max component initial, final = 0.923523 0.0572917 Final line search alpha, max atom move = 6.65837e-07 3.8147e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027598 | 0.027598 | 0.027598 | 0.0 | 80.31 Neigh | 0.0031259 | 0.0031259 | 0.0031259 | 0.0 | 9.10 Comm | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 3.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002502 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6306 -515.30654 -515.30654 187.71895 57.998704 101.64992 403.50824 -515.30654 0 6307 -515.30654 -515.30654 187.71895 57.998704 101.64992 403.50824 -515.30654 0 Loop time of 0.0169048 on 1 procs for 1 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 = -515.306542639 -515.306542639 -515.306542639 Force two-norm initial, final = 0.343757 0.343757 Force max component initial, final = 0.319257 0.319257 Final line search alpha, max atom move = 5.97433e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01434 | 0.01434 | 0.01434 | 0.0 | 84.83 Neigh | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 4.62 Comm | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001279 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6307 -515.30436 -515.30436 249.357 77.31436 102.80923 567.9474 -515.30436 0 6308 -515.30436 -515.30436 249.357 77.31436 102.80923 567.9474 -515.30436 0 Loop time of 0.023298 on 1 procs for 1 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.304355736 -515.304355736 -515.304355736 Force two-norm initial, final = 0.470539 0.470539 Force max component initial, final = 0.449362 0.449362 Final line search alpha, max atom move = 4.24457e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019157 | 0.019157 | 0.019157 | 0.0 | 82.23 Neigh | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 5.31 Comm | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.12 Other | | 0.00213 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6308 -515.31595 -515.31595 251.05084 127.00178 74.666171 551.48456 -515.31595 0 6309 -515.31595 -515.31595 251.05084 127.00178 74.666171 551.48456 -515.31595 0 Loop time of 0.0168149 on 1 procs for 1 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 = -515.315949685 -515.315949685 -515.315949685 Force two-norm initial, final = 0.463866 0.463866 Force max component initial, final = 0.436337 0.436337 Final line search alpha, max atom move = 4.37128e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01419 | 0.01419 | 0.01419 | 0.0 | 84.39 Neigh | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 4.57 Comm | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001315 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6309 -515.34127 -515.34127 190.63307 195.00068 19.581534 357.317 -515.34127 0 6310 -515.34127 -515.34127 190.63307 195.00068 19.581534 357.317 -515.34127 0 Loop time of 0.016206 on 1 procs for 1 steps with 116 atoms 123.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.341267366 -515.341267366 -515.341267366 Force two-norm initial, final = 0.359568 0.359568 Force max component initial, final = 0.282711 0.282711 Final line search alpha, max atom move = 6.74665e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013508 | 0.013508 | 0.013508 | 0.0 | 83.35 Neigh | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 5.67 Comm | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.001271 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6310 -515.37983 -515.37983 70.666166 274.1596 -55.870914 -6.290183 -515.37983 0 6315 -515.38181 -515.38181 113.59593 359.56977 -45.496331 26.714347 -515.38181 0 Loop time of 0.020436 on 1 procs for 5 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 = -515.37983104 -515.381810949 -515.381810949 Force two-norm initial, final = 0.349545 0.298629 Force max component initial, final = 0.216916 0.284492 Final line search alpha, max atom move = 1.34088e-07 3.8147e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01669 | 0.01669 | 0.01669 | 0.0 | 81.67 Neigh | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 7.58 Comm | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001551 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6315 -515.43438 -515.43438 -56.47805 475.61802 -145.52957 -499.5226 -515.43438 0 6317 -515.43462 -515.43462 79.06068 64.081227 19.437274 153.66354 -515.43462 0 Loop time of 0.0169072 on 1 procs for 2 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 = -515.434376014 -515.434624549 -515.434624549 Force two-norm initial, final = 0.586391 0.223224 Force max component initial, final = 0.395193 0.121588 Final line search alpha, max atom move = 1.84717e-07 2.24594e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014273 | 0.014273 | 0.014273 | 0.0 | 84.42 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 4.58 Comm | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.001303 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6317 -515.49577 -515.49577 -104.66157 241.69948 -88.9949 -466.68927 -515.49577 0 6326 -515.50062 -515.50062 106.46465 165.99749 137.76742 15.629043 -515.50062 0 Loop time of 0.0249221 on 1 procs for 9 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 = -515.495771191 -515.500620701 -515.500620701 Force two-norm initial, final = 0.551651 0.213039 Force max component initial, final = 0.369187 0.131282 Final line search alpha, max atom move = 1.95948e-07 2.57245e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019892 | 0.019892 | 0.019892 | 0.0 | 79.82 Neigh | 0.0023768 | 0.0023768 | 0.0023768 | 0.0 | 9.54 Comm | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001853 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6326 -515.56966 -515.56966 -84.323196 427.15099 7.7280966 -687.84868 -515.56966 0 6334 -515.57311 -515.57311 82.07207 79.769376 84.980719 81.466116 -515.57311 0 Loop time of 0.0285881 on 1 procs for 8 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.569655715 -515.573110177 -515.573110177 Force two-norm initial, final = 0.682988 0.161818 Force max component initial, final = 0.544017 0.0672007 Final line search alpha, max atom move = 3.65603e-07 2.45688e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021624 | 0.021624 | 0.021624 | 0.0 | 75.64 Neigh | 0.0037453 | 0.0037453 | 0.0037453 | 0.0 | 13.10 Comm | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002242 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6334 -515.64306 -515.64306 -116.41128 368.66306 -63.955958 -653.94093 -515.64306 0 6336 -515.64336 -515.64336 137.1874 156.11266 90.222759 165.22679 -515.64336 0 Loop time of 0.0192542 on 1 procs for 2 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 = -515.643062837 -515.643364721 -515.643364721 Force two-norm initial, final = 0.628288 0.278361 Force max component initial, final = 0.517097 0.130668 Final line search alpha, max atom move = 1.07688e-07 1.40714e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016328 | 0.016328 | 0.016328 | 0.0 | 84.80 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 4.01 Comm | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001579 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6336 -515.70343 -515.70343 -45.425693 420.15003 -56.874254 -499.55285 -515.70343 0 6338 -515.7036 -515.7036 90.957239 -87.174636 24.491746 335.55461 -515.7036 0 Loop time of 0.0258911 on 1 procs for 2 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.703428377 -515.7035951 -515.7035951 Force two-norm initial, final = 0.629683 0.45024 Force max component initial, final = 0.394957 0.265357 Final line search alpha, max atom move = 4.68911e-08 1.24429e-08 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022108 | 0.022108 | 0.022108 | 0.0 | 85.39 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 2.90 Comm | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002253 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6338 -515.74784 -515.74784 -49.403453 152.81285 -111.81878 -189.20443 -515.74784 0 6352 -515.76187 -515.76187 165.21132 379.51296 61.259083 54.861923 -515.76187 0 Loop time of 0.040278 on 1 procs for 14 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 = -515.747841952 -515.761865238 -515.761865238 Force two-norm initial, final = 0.523234 0.350021 Force max component initial, final = 0.164435 0.299937 Final line search alpha, max atom move = 6.35917e-08 1.90735e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030277 | 0.030277 | 0.030277 | 0.0 | 75.17 Neigh | 0.005316 | 0.005316 | 0.005316 | 0.0 | 13.20 Comm | 0.001374 | 0.001374 | 0.001374 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.10 Other | | 0.00327 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6352 -515.78821 -515.78821 80.536528 609.59076 -67.010207 -300.97097 -515.78821 0 6353 -515.78821 -515.78821 80.536528 609.59076 -67.010207 -300.97097 -515.78821 0 Loop time of 0.016732 on 1 procs for 1 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 = -515.788214853 -515.788214853 -515.788214853 Force two-norm initial, final = 0.582408 0.582408 Force max component initial, final = 0.481757 0.481757 Final line search alpha, max atom move = 1.97958e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014872 | 0.014872 | 0.014872 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001389 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6353 -515.78753 -515.78753 59.781601 748.60727 -171.85426 -397.40821 -515.78753 0 6354 -515.78753 -515.78753 59.781601 748.60727 -171.85426 -397.40821 -515.78753 0 Loop time of 0.0177341 on 1 procs for 1 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.787527768 -515.787527768 -515.787527768 Force two-norm initial, final = 0.716455 0.716455 Force max component initial, final = 0.591621 0.591621 Final line search alpha, max atom move = 1.61197e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015667 | 0.015667 | 0.015667 | 0.0 | 88.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001485 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6354 -515.75825 -515.75825 110.98362 781.56285 -246.94287 -201.66913 -515.75825 0 6355 -515.75825 -515.75825 110.98362 781.56285 -246.94287 -201.66913 -515.75825 0 Loop time of 0.0200551 on 1 procs for 1 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 = -515.75825018 -515.75825018 -515.75825018 Force two-norm initial, final = 0.685881 0.685881 Force max component initial, final = 0.617666 0.617666 Final line search alpha, max atom move = 1.544e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017601 | 0.017601 | 0.017601 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001848 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6355 -515.70091 -515.70091 247.5966 722.65513 -283.46068 303.59535 -515.70091 0 6356 -515.70091 -515.70091 247.5966 722.65513 -283.46068 303.59535 -515.70091 0 Loop time of 0.017772 on 1 procs for 1 steps with 116 atoms 112.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.700913029 -515.700913029 -515.700913029 Force two-norm initial, final = 0.680071 0.680071 Force max component initial, final = 0.571111 0.571111 Final line search alpha, max atom move = 1.66986e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015715 | 0.015715 | 0.015715 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.12 Other | | 0.001544 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6356 -515.61789 -515.61789 485.04495 601.5347 -275.58843 1129.1886 -515.61789 0 6357 -515.61789 -515.61789 485.04495 601.5347 -275.58843 1129.1886 -515.61789 0 Loop time of 0.018537 on 1 procs for 1 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 = -515.617885917 -515.617885917 -515.617885917 Force two-norm initial, final = 1.10014 1.10014 Force max component initial, final = 0.892393 0.892393 Final line search alpha, max atom move = 5.34336e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015755 | 0.015755 | 0.015755 | 0.0 | 84.99 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 4.18 Comm | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.10 Other | | 0.001447 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6357 -515.51304 -515.51304 809.51577 424.57035 -234.11105 2238.088 -515.51304 0 6366 -515.52852 -515.52852 227.87044 377.45057 32.20384 273.95692 -515.52852 0 Loop time of 0.031522 on 1 procs for 9 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.513037319 -515.528521107 -515.528521107 Force two-norm initial, final = 1.93591 0.377719 Force max component initial, final = 1.76875 0.298456 Final line search alpha, max atom move = 6.62059e-08 1.97595e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022738 | 0.022738 | 0.022738 | 0.0 | 72.13 Neigh | 0.0052376 | 0.0052376 | 0.0052376 | 0.0 | 16.62 Comm | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.11 Other | | 0.002403 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6366 -515.42123 -515.42123 566.09775 163.33398 90.418233 1444.5411 -515.42123 0 6367 -515.42123 -515.42123 566.09775 163.33398 90.418233 1444.5411 -515.42123 0 Loop time of 0.0174849 on 1 procs for 1 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 = -515.421225961 -515.421225961 -515.421225961 Force two-norm initial, final = 1.21772 1.21772 Force max component initial, final = 1.14213 1.14213 Final line search alpha, max atom move = 8.34995e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014818 | 0.014818 | 0.014818 | 0.0 | 84.75 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 4.50 Comm | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001334 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6367 -515.37264 -515.37264 757.3776 216.68739 -19.101416 2074.5468 -515.37264 0 6368 -515.37264 -515.37264 757.3776 216.68739 -19.101416 2074.5468 -515.37264 0 Loop time of 0.0257089 on 1 procs for 1 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.372643078 -515.372643078 -515.372643078 Force two-norm initial, final = 1.73704 1.73704 Force max component initial, final = 1.64025 1.64025 Final line search alpha, max atom move = 2.90711e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021361 | 0.021361 | 0.021361 | 0.0 | 83.09 Neigh | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 4.53 Comm | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002389 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6368 -515.24598 -515.24598 1120.3433 -98.737156 9.8640991 3449.9031 -515.24598 0 6378 -515.27567 -515.27567 700.61264 260.03732 890.46384 951.33675 -515.27567 0 Loop time of 0.0384979 on 1 procs for 10 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.245975449 -515.275666135 -515.275666135 Force two-norm initial, final = 2.88409 1.06964 Force max component initial, final = 2.72768 0.751855 Final line search alpha, max atom move = 6.34214e-09 4.76837e-09 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027645 | 0.027645 | 0.027645 | 0.0 | 71.81 Neigh | 0.0064471 | 0.0064471 | 0.0064471 | 0.0 | 16.75 Comm | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.10 Other | | 0.003034 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6378 -515.16388 -515.16388 1000.6107 -47.002354 901.5791 2147.2554 -515.16388 0 6400 -515.17988 -515.17988 -291.72345 -631.75442 -79.588006 -163.82793 -515.17988 0 6415 -515.18088 -515.18088 96.805814 347.93786 -176.77336 119.25295 -515.18088 0 Loop time of 0.0563102 on 1 procs for 37 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 = -515.16388338 -515.180884071 -515.180884071 Force two-norm initial, final = 1.90968 0.328545 Force max component initial, final = 1.69842 0.275504 Final line search alpha, max atom move = 7.31317e-08 2.01481e-08 Iterations, force evaluations = 37 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042735 | 0.042735 | 0.042735 | 0.0 | 75.89 Neigh | 0.0074825 | 0.0074825 | 0.0074825 | 0.0 | 13.29 Comm | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 3.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.06 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.08 Other | | 0.004153 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6415 -515.08512 -515.08512 367.17976 139.6095 -183.79663 1145.7264 -515.08512 0 6435 -515.09042 -515.09042 59.724467 56.721326 94.07379 28.378284 -515.09042 0 Loop time of 0.0371981 on 1 procs for 20 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 = -515.085124603 -515.090418437 -515.090418437 Force two-norm initial, final = 0.977471 0.110788 Force max component initial, final = 0.906898 0.0744969 Final line search alpha, max atom move = 8.94312e-07 6.66234e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025627 | 0.025627 | 0.025627 | 0.0 | 68.89 Neigh | 0.00773 | 0.00773 | 0.00773 | 0.0 | 20.78 Comm | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.09 Other | | 0.002436 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6435 -515.01006 -515.01006 322.97317 -34.596234 76.154573 927.36119 -515.01006 0 6446 -515.01275 -515.01275 225.9009 153.2082 279.24773 245.24677 -515.01275 0 Loop time of 0.034523 on 1 procs for 11 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.010062002 -515.012748835 -515.012748835 Force two-norm initial, final = 0.783534 0.331224 Force max component initial, final = 0.734283 0.221151 Final line search alpha, max atom move = 8.62463e-08 1.90735e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023763 | 0.023763 | 0.023763 | 0.0 | 68.83 Neigh | 0.0070281 | 0.0070281 | 0.0070281 | 0.0 | 20.36 Comm | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002428 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4193 ave 4193 max 4193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6446 -514.94905 -514.94905 461.45818 126.35377 257.54192 1000.4788 -514.94905 0 6455 -514.95216 -514.95216 473.50399 443.95467 304.51297 672.04433 -514.95216 0 Loop time of 0.0306549 on 1 procs for 9 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.949047927 -514.952163871 -514.952163871 Force two-norm initial, final = 0.866243 0.691594 Force max component initial, final = 0.792281 0.532164 Final line search alpha, max atom move = 1.7229e-08 9.16864e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022728 | 0.022728 | 0.022728 | 0.0 | 74.14 Neigh | 0.0046415 | 0.0046415 | 0.0046415 | 0.0 | 15.14 Comm | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.002169 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6455 -514.90741 -514.90741 654.81967 436.51328 284.78146 1243.1643 -514.90741 0 6486 -514.91457 -514.91457 136.96247 154.77109 151.90272 104.2136 -514.91457 0 Loop time of 0.055073 on 1 procs for 31 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.907412117 -514.914573676 -514.914573676 Force two-norm initial, final = 1.09339 0.231389 Force max component initial, final = 0.984538 0.122617 Final line search alpha, max atom move = 1.37758e-07 1.68915e-08 Iterations, force evaluations = 31 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037639 | 0.037639 | 0.037639 | 0.0 | 68.34 Neigh | 0.011593 | 0.011593 | 0.011593 | 0.0 | 21.05 Comm | 0.001991 | 0.001991 | 0.001991 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.003807 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6486 -514.89014 -514.89014 250.59655 154.56132 137.13185 460.09649 -514.89014 0 6488 -514.89014 -514.89014 60.773862 -1.2593021 -14.010219 197.59111 -514.89014 0 Loop time of 0.0182619 on 1 procs for 2 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.890138886 -514.890142719 -514.890142719 Force two-norm initial, final = 0.423217 0.209968 Force max component initial, final = 0.364545 0.156563 Final line search alpha, max atom move = 2.43653e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014725 | 0.014725 | 0.014725 | 0.0 | 80.63 Neigh | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 8.55 Comm | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001359 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6488 -514.88307 -514.88307 113.051 10.032642 -24.46392 353.58426 -514.88307 0 6500 -514.88489 -514.88489 -24.986256 -80.279645 -80.3512 85.672077 -514.88489 0 6503 -514.88547 -514.88547 117.5808 -132.46809 -49.766482 534.97698 -514.88547 0 Loop time of 0.041605 on 1 procs for 15 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 = -514.883072651 -514.885466708 -514.885466708 Force two-norm initial, final = 0.320309 0.449269 Force max component initial, final = 0.280183 0.423982 Final line search alpha, max atom move = 4.75893e-08 2.0177e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028826 | 0.028826 | 0.028826 | 0.0 | 69.28 Neigh | 0.0082793 | 0.0082793 | 0.0082793 | 0.0 | 19.90 Comm | 0.001498 | 0.001498 | 0.001498 | 0.0 | 3.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.002943 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6503 -514.89571 -514.89571 106.1588 -105.78748 -55.911913 480.17579 -514.89571 0 6504 -514.89571 -514.89571 106.1588 -105.78748 -55.911913 480.17579 -514.89571 0 Loop time of 0.0234861 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.895714328 -514.895714328 -514.895714328 Force two-norm initial, final = 0.407939 0.407939 Force max component initial, final = 0.380532 0.380532 Final line search alpha, max atom move = 5.01232e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019464 | 0.019464 | 0.019464 | 0.0 | 82.87 Neigh | 0.001159 | 0.001159 | 0.001159 | 0.0 | 4.93 Comm | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002115 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6504 -514.92257 -514.92257 27.871655 -73.492662 -57.67081 214.77844 -514.92257 0 6505 -514.92257 -514.92257 27.871655 -73.492662 -57.67081 214.77844 -514.92257 0 Loop time of 0.0218291 on 1 procs for 1 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 = -514.922569789 -514.922569789 -514.922569789 Force two-norm initial, final = 0.25398 0.25398 Force max component initial, final = 0.170209 0.170209 Final line search alpha, max atom move = 1.12059e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018124 | 0.018124 | 0.018124 | 0.0 | 83.03 Neigh | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 5.16 Comm | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001899 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6505 -514.96518 -514.96518 -121.69765 -49.815954 -57.11818 -258.15883 -514.96518 0 6515 -514.96819 -514.96819 28.33873 97.325949 -25.269655 12.959895 -514.96819 0 Loop time of 0.025964 on 1 procs for 10 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 = -514.965184599 -514.968188269 -514.968188269 Force two-norm initial, final = 0.364357 0.102191 Force max component initial, final = 0.204587 0.0771207 Final line search alpha, max atom move = 9.89279e-07 7.62939e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020117 | 0.020117 | 0.020117 | 0.0 | 77.48 Neigh | 0.0031586 | 0.0031586 | 0.0031586 | 0.0 | 12.17 Comm | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.00183 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6515 -515.02871 -515.02871 -188.77479 129.95981 -21.035964 -675.24821 -515.02871 0 6521 -515.03002 -515.03002 77.330788 236.52524 5.8206218 -10.353496 -515.03002 0 Loop time of 0.0250371 on 1 procs for 6 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.028712789 -515.030022469 -515.030022469 Force two-norm initial, final = 0.575734 0.206851 Force max component initial, final = 0.53501 0.187367 Final line search alpha, max atom move = 2.28376e-07 4.27901e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019127 | 0.019127 | 0.019127 | 0.0 | 76.40 Neigh | 0.0031435 | 0.0031435 | 0.0031435 | 0.0 | 12.56 Comm | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001897 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6521 -515.10457 -515.10457 -179.06613 318.55225 7.4832511 -863.2339 -515.10457 0 6529 -515.10778 -515.10778 143.9461 140.13264 35.627843 256.07782 -515.10778 0 Loop time of 0.0332301 on 1 procs for 8 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 = -515.104566096 -515.107776589 -515.107776589 Force two-norm initial, final = 0.769663 0.265398 Force max component initial, final = 0.683805 0.202872 Final line search alpha, max atom move = 1.45395e-07 2.94966e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025969 | 0.025969 | 0.025969 | 0.0 | 78.15 Neigh | 0.0033939 | 0.0033939 | 0.0033939 | 0.0 | 10.21 Comm | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.002759 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6529 -515.19382 -515.19382 -126.29131 316.78359 30.635917 -726.29344 -515.19382 0 6546 -515.20029 -515.20029 37.937655 121.7514 31.227889 -39.166322 -515.20029 0 Loop time of 0.0477729 on 1 procs for 17 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 = -515.193822581 -515.2002872 -515.2002872 Force two-norm initial, final = 0.682457 0.144586 Force max component initial, final = 0.57516 0.0963839 Final line search alpha, max atom move = 3.95782e-07 3.8147e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0331 | 0.0331 | 0.0331 | 0.0 | 69.29 Neigh | 0.0094213 | 0.0094213 | 0.0094213 | 0.0 | 19.72 Comm | 0.0017314 | 0.0017314 | 0.0017314 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.08 Other | | 0.003484 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6546 -515.29449 -515.29449 -248.32041 365.91384 16.805116 -1127.6802 -515.29449 0 6554 -515.29834 -515.29834 161.64754 153.3092 63.995894 267.63752 -515.29834 0 Loop time of 0.026788 on 1 procs for 8 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.294491556 -515.298344132 -515.298344132 Force two-norm initial, final = 0.978518 0.287268 Force max component initial, final = 0.892789 0.211925 Final line search alpha, max atom move = 8.36916e-08 1.77364e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020648 | 0.020648 | 0.020648 | 0.0 | 77.08 Neigh | 0.0033398 | 0.0033398 | 0.0033398 | 0.0 | 12.47 Comm | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.08 Other | | 0.001899 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6554 -515.39389 -515.39389 -155.35889 374.82529 39.889248 -880.79121 -515.39389 0 6556 -515.39411 -515.39411 198.93856 182.76886 142.09125 271.95557 -515.39411 0 Loop time of 0.018337 on 1 procs for 2 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.393886733 -515.394105974 -515.394105974 Force two-norm initial, final = 0.831579 0.443125 Force max component initial, final = 0.697097 0.215278 Final line search alpha, max atom move = 4.2708e-08 9.19408e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015584 | 0.015584 | 0.015584 | 0.0 | 84.99 Neigh | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 4.36 Comm | 0.000561 | 0.000561 | 0.000561 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001378 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6556 -515.48156 -515.48156 -133.55484 321.22034 114.70301 -836.58787 -515.48156 0 6573 -515.51177 -515.51177 341.54756 337.16116 156.76099 530.72052 -515.51177 0 Loop time of 0.0422831 on 1 procs for 17 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 = -515.48156233 -515.511772559 -515.511772559 Force two-norm initial, final = 0.934714 0.542664 Force max component initial, final = 0.661974 0.419937 Final line search alpha, max atom move = 2.43604e-08 1.02298e-08 Iterations, force evaluations = 17 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032825 | 0.032825 | 0.032825 | 0.0 | 77.63 Neigh | 0.004638 | 0.004638 | 0.004638 | 0.0 | 10.97 Comm | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.11 Other | | 0.003376 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6573 -515.61 -515.61 -52.698633 421.85581 135.75915 -715.71086 -515.61 0 6579 -515.6142 -515.6142 -22.454892 126.14269 -218.99472 25.48735 -515.6142 0 Loop time of 0.0207779 on 1 procs for 6 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 = -515.609999551 -515.614203482 -515.614203482 Force two-norm initial, final = 0.746058 0.247572 Force max component initial, final = 0.565918 0.173127 Final line search alpha, max atom move = 1.95941e-07 3.39228e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017686 | 0.017686 | 0.017686 | 0.0 | 85.12 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 3.69 Comm | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001656 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6579 -515.69964 -515.69964 -379.99845 149.19404 -209.70558 -1079.4838 -515.69964 0 6581 -515.69992 -515.69992 267.48087 413.26273 275.33856 113.84133 -515.69992 0 Loop time of 0.018079 on 1 procs for 2 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.699638817 -515.699918582 -515.699918582 Force two-norm initial, final = 0.931978 0.511633 Force max component initial, final = 0.853478 0.326604 Final line search alpha, max atom move = 2.65808e-08 8.68139e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015369 | 0.015369 | 0.015369 | 0.0 | 85.01 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 4.34 Comm | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001366 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6581 -515.76312 -515.76312 -12.247364 371.55247 326.18162 -734.47618 -515.76312 0 6586 -515.7746 -515.7746 124.49145 548.83282 -72.739442 -102.61902 -515.7746 0 Loop time of 0.0268559 on 1 procs for 5 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.763115483 -515.774603123 -515.774603123 Force two-norm initial, final = 0.856632 0.516703 Force max component initial, final = 0.580489 0.433694 Final line search alpha, max atom move = 3.99839e-08 1.73408e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022988 | 0.022988 | 0.022988 | 0.0 | 85.60 Neigh | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 3.00 Comm | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.002276 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6586 -515.81718 -515.81718 -76.533685 433.61544 26.654408 -689.8709 -515.81718 0 6588 -515.81727 -515.81727 112.28602 49.66689 39.648 247.54316 -515.81727 0 Loop time of 0.0234649 on 1 procs for 2 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.817176125 -515.817269157 -515.817269157 Force two-norm initial, final = 0.713023 0.367322 Force max component initial, final = 0.545122 0.195648 Final line search alpha, max atom move = 7.37294e-08 1.4425e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019599 | 0.019599 | 0.019599 | 0.0 | 83.52 Neigh | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 5.00 Comm | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.13 Other | | 0.001949 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6588 -515.83077 -515.83077 -0.42473565 -164.62945 167.40114 -4.0458933 -515.83077 0 6600 -515.85187 -515.85187 -548.3905 -662.53275 -599.30299 -383.33577 -515.85187 0 6619 -515.86465 -515.86465 90.707953 168.56685 9.4748501 94.082163 -515.86465 0 Loop time of 0.0464442 on 1 procs for 31 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.830773211 -515.864645134 -515.864645134 Force two-norm initial, final = 0.382467 0.211965 Force max component initial, final = 0.132262 0.133151 Final line search alpha, max atom move = 2.27397e-07 3.02781e-08 Iterations, force evaluations = 31 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035299 | 0.035299 | 0.035299 | 0.0 | 76.00 Neigh | 0.006186 | 0.006186 | 0.006186 | 0.0 | 13.32 Comm | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 3.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003323 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6619 -515.84822 -515.84822 86.370365 -157.94122 176.14624 240.90607 -515.84822 0 6620 -515.84822 -515.84822 86.370365 -157.94122 176.14624 240.90607 -515.84822 0 Loop time of 0.0178001 on 1 procs for 1 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.848219348 -515.848219348 -515.848219348 Force two-norm initial, final = 0.320633 0.320633 Force max component initial, final = 0.190277 0.190277 Final line search alpha, max atom move = 1.00241e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015049 | 0.015049 | 0.015049 | 0.0 | 84.54 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 4.33 Comm | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001424 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6620 -515.80266 -515.80266 178.12253 -548.63522 368.37718 714.62564 -515.80266 0 6625 -515.80503 -515.80503 149.61948 -48.339855 88.910467 408.28784 -515.80503 0 Loop time of 0.026829 on 1 procs for 5 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 = -515.802663147 -515.805026306 -515.805026306 Force two-norm initial, final = 0.819627 0.344382 Force max component initial, final = 0.564438 0.322459 Final line search alpha, max atom move = 5.91501e-08 1.90735e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020545 | 0.020545 | 0.020545 | 0.0 | 76.58 Neigh | 0.0031927 | 0.0031927 | 0.0031927 | 0.0 | 11.90 Comm | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002133 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6625 -515.73954 -515.73954 327.52595 -438.65942 301.7163 1119.521 -515.73954 0 6638 -515.74218 -515.74218 300.56519 263.19676 810.86468 -172.36587 -515.74218 0 Loop time of 0.035296 on 1 procs for 13 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.73954158 -515.74217632 -515.74217632 Force two-norm initial, final = 0.997345 0.690685 Force max component initial, final = 0.884278 0.640631 Final line search alpha, max atom move = 1.48865e-08 9.53674e-09 Iterations, force evaluations = 13 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026588 | 0.026588 | 0.026588 | 0.0 | 75.33 Neigh | 0.0048733 | 0.0048733 | 0.0048733 | 0.0 | 13.81 Comm | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002564 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6638 -515.6654 -515.6654 539.14582 -104.94318 1036.9975 685.38314 -515.6654 0 6639 -515.6654 -515.6654 539.14582 -104.94318 1036.9975 685.38314 -515.6654 0 Loop time of 0.0208881 on 1 procs for 1 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 = -515.665399634 -515.665399634 -515.665399634 Force two-norm initial, final = 1.01843 1.01843 Force max component initial, final = 0.819139 0.819139 Final line search alpha, max atom move = 1.16424e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018331 | 0.018331 | 0.018331 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.13 Other | | 0.001943 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6639 -515.58256 -515.58256 827.78874 -431.58918 1277.6191 1637.3363 -515.58256 0 6655 -515.59312 -515.59312 669.67412 107.55622 1082.9201 818.546 -515.59312 0 Loop time of 0.041451 on 1 procs for 16 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 = -515.582560654 -515.593120716 -515.593120716 Force two-norm initial, final = 1.74762 1.07936 Force max component initial, final = 1.29336 0.855484 Final line search alpha, max atom move = 8.01075e-09 6.85307e-09 Iterations, force evaluations = 16 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030787 | 0.030787 | 0.030787 | 0.0 | 74.27 Neigh | 0.0061071 | 0.0061071 | 0.0061071 | 0.0 | 14.73 Comm | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.00309 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6655 -515.52036 -515.52036 976.00889 -86.306064 1291.5881 1722.7446 -515.52036 0 6667 -515.52452 -515.52452 415.0589 31.308227 566.5536 647.31486 -515.52452 0 Loop time of 0.041235 on 1 procs for 12 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 = -515.520363971 -515.524522082 -515.524522082 Force two-norm initial, final = 1.72134 0.68819 Force max component initial, final = 1.36108 0.511453 Final line search alpha, max atom move = 1.86617e-08 9.54459e-09 Iterations, force evaluations = 12 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030658 | 0.030658 | 0.030658 | 0.0 | 74.35 Neigh | 0.0058062 | 0.0058062 | 0.0058062 | 0.0 | 14.08 Comm | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.10 Other | | 0.00332 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6667 -515.4633 -515.4633 714.7956 -70.226149 743.42497 1471.188 -515.4633 0 6669 -515.46336 -515.46336 203.85495 -345.72148 245.76383 711.52251 -515.46336 0 Loop time of 0.019737 on 1 procs for 2 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.463298545 -515.46335834 -515.46335834 Force two-norm initial, final = 1.33209 0.709013 Force max component initial, final = 1.16278 0.562413 Final line search alpha, max atom move = 1.69568e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016053 | 0.016053 | 0.016053 | 0.0 | 81.34 Neigh | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 7.89 Comm | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001489 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6669 -515.41404 -515.41404 465.37991 -410.63292 389.21645 1417.5562 -515.41404 0 6672 -515.41441 -515.41441 296.58682 451.94792 357.4726 80.339939 -515.41441 0 Loop time of 0.02898 on 1 procs for 3 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 = -515.414036801 -515.414406564 -515.414406564 Force two-norm initial, final = 1.28066 0.62119 Force max component initial, final = 1.12071 0.357495 Final line search alpha, max atom move = 1.91591e-08 6.84928e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025113 | 0.025113 | 0.025113 | 0.0 | 86.65 Neigh | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 5.37 Comm | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Other | | 0.001607 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6672 -515.37945 -515.37945 492.66829 405.31301 455.75606 616.93581 -515.37945 0 6673 -515.37945 -515.37945 492.66829 405.31301 455.75606 616.93581 -515.37945 0 Loop time of 0.042124 on 1 procs for 1 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.379454841 -515.379454841 -515.379454841 Force two-norm initial, final = 0.866336 0.866336 Force max component initial, final = 0.487794 0.487794 Final line search alpha, max atom move = 9.77537e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027554 | 0.027554 | 0.027554 | 0.0 | 65.41 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 1.82 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 28.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Other | | 0.001746 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6673 -515.3598 -515.3598 618.73674 382.95481 505.90611 967.34931 -515.3598 0 6674 -515.3598 -515.3598 618.73674 382.95481 505.90611 967.34931 -515.3598 0 Loop time of 0.0378861 on 1 procs for 1 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.359799091 -515.359799091 -515.359799091 Force two-norm initial, final = 1.08848 1.08848 Force max component initial, final = 0.764857 0.764857 Final line search alpha, max atom move = 6.23433e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035053 | 0.035053 | 0.035053 | 0.0 | 92.52 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 2.07 Comm | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.05 Other | | 0.001448 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6674 -515.35611 -515.35611 672.80328 396.92875 505.35594 1116.1251 -515.35611 0 6676 -515.35612 -515.35612 256.96596 59.37892 137.01887 574.50009 -515.35612 0 Loop time of 0.0396399 on 1 procs for 2 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 = -515.356111883 -515.356120377 -515.356120377 Force two-norm initial, final = 1.17964 0.757408 Force max component initial, final = 0.88249 0.45429 Final line search alpha, max atom move = 2.09927e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035916 | 0.035916 | 0.035916 | 0.0 | 90.61 Neigh | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 3.89 Comm | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.04 Other | | 0.001526 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6676 -515.36861 -515.36861 240.45966 109.72695 87.27163 524.38039 -515.36861 0 6682 -515.3788 -515.3788 261.8569 264.36546 370.31708 150.88815 -515.3788 0 Loop time of 0.032304 on 1 procs for 6 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 = -515.368608028 -515.378795702 -515.378795702 Force two-norm initial, final = 0.69427 0.491907 Force max component initial, final = 0.414711 0.292943 Final line search alpha, max atom move = 2.87327e-08 8.41706e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025273 | 0.025273 | 0.025273 | 0.0 | 78.23 Neigh | 0.0030618 | 0.0030618 | 0.0030618 | 0.0 | 9.48 Comm | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002788 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6682 -515.40331 -515.40331 194.77863 331.67122 289.738 -37.073332 -515.40331 0 6683 -515.40331 -515.40331 194.77863 331.67122 289.738 -37.073332 -515.40331 0 Loop time of 0.015655 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.403311575 -515.403311575 -515.403311575 Force two-norm initial, final = 0.507696 0.507696 Force max component initial, final = 0.262341 0.262341 Final line search alpha, max atom move = 3.63524e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013827 | 0.013827 | 0.013827 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001375 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6683 -515.44098 -515.44098 65.499723 408.88286 175.39465 -387.77833 -515.44098 0 6688 -515.44709 -515.44709 57.285998 -259.65979 868.7963 -437.27852 -515.44709 0 Loop time of 0.0273039 on 1 procs for 5 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.440975726 -515.447091564 -515.447091564 Force two-norm initial, final = 0.657648 0.812134 Force max component initial, final = 0.323413 0.687397 Final line search alpha, max atom move = 1.38737e-08 9.53674e-09 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021886 | 0.021886 | 0.021886 | 0.0 | 80.16 Neigh | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 8.51 Comm | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.00222 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6688 -515.49957 -515.49957 -125.46019 -138.77959 717.03697 -954.63795 -515.49957 0 6690 -515.49972 -515.49972 146.78429 54.93464 196.80699 188.61123 -515.49972 0 Loop time of 0.016747 on 1 procs for 2 steps with 116 atoms 119.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.4995716 -515.499716093 -515.499716093 Force two-norm initial, final = 0.965137 0.275543 Force max component initial, final = 0.755042 0.155586 Final line search alpha, max atom move = 9.40718e-08 1.46362e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014169 | 0.014169 | 0.014169 | 0.0 | 84.60 Neigh | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 4.60 Comm | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001284 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6690 -515.56031 -515.56031 -44.329096 244.49215 32.48862 -409.96806 -515.56031 0 6692 -515.56047 -515.56047 102.17421 -49.26515 19.046636 336.74114 -515.56047 0 Loop time of 0.018441 on 1 procs for 2 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.560309231 -515.56046902 -515.56046902 Force two-norm initial, final = 0.489337 0.408381 Force max component initial, final = 0.3242 0.266341 Final line search alpha, max atom move = 5.0544e-08 1.3462e-08 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015638 | 0.015638 | 0.015638 | 0.0 | 84.80 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 4.08 Comm | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001493 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6692 -515.62358 -515.62358 -80.931924 199.76761 -147.63778 -294.9256 -515.62358 0 6694 -515.62402 -515.62402 453.18816 -39.853471 493.39544 906.0225 -515.62402 0 Loop time of 0.0220129 on 1 procs for 2 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 = -515.623584736 -515.624018242 -515.624018242 Force two-norm initial, final = 0.568425 0.94247 Force max component initial, final = 0.233204 0.71646 Final line search alpha, max atom move = 1.19601e-08 8.56891e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018643 | 0.018643 | 0.018643 | 0.0 | 84.69 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 3.57 Comm | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.12 Other | | 0.001896 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6694 -515.68338 -515.68338 284.79218 231.59893 329.72422 293.05339 -515.68338 0 6695 -515.68338 -515.68338 284.79218 231.59893 329.72422 293.05339 -515.68338 0 Loop time of 0.0217211 on 1 procs for 1 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 = -515.683382063 -515.683382063 -515.683382063 Force two-norm initial, final = 0.748011 0.748011 Force max component initial, final = 0.260639 0.260639 Final line search alpha, max atom move = 1.82949e-08 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018204 | 0.018204 | 0.018204 | 0.0 | 83.81 Neigh | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 4.09 Comm | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.09 Other | | 0.001935 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6695 -515.73214 -515.73214 145.76889 501.04754 174.61658 -238.35746 -515.73214 0 6696 -515.73214 -515.73214 145.76889 501.04754 174.61658 -238.35746 -515.73214 0 Loop time of 0.02124 on 1 procs for 1 steps with 116 atoms 113.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.73214013 -515.73214013 -515.73214013 Force two-norm initial, final = 0.897787 0.897787 Force max component initial, final = 0.396066 0.396066 Final line search alpha, max atom move = 1.20393e-08 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018584 | 0.018584 | 0.018584 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001981 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6696 -515.76453 -515.76453 55.108624 756.66249 32.034702 -623.37132 -515.76453 0 6700 -515.7906 -515.7906 418.31243 127.24218 1652.8503 -525.15522 -515.7906 0 6709 -515.79489 -515.79489 142.09206 231.2986 275.48852 -80.510931 -515.79489 0 Loop time of 0.0336361 on 1 procs for 13 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 = -515.764527562 -515.794891576 -515.794891576 Force two-norm initial, final = 1.15675 0.32816 Force max component initial, final = 0.598123 0.217747 Final line search alpha, max atom move = 7.24255e-08 1.57704e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02535 | 0.02535 | 0.02535 | 0.0 | 75.37 Neigh | 0.0043933 | 0.0043933 | 0.0043933 | 0.0 | 13.06 Comm | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 3.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.07 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.00259 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6709 -515.80853 -515.80853 107.7541 490.14578 127.67608 -294.55955 -515.80853 0 6710 -515.80853 -515.80853 107.7541 490.14578 127.67608 -294.55955 -515.80853 0 Loop time of 0.0171802 on 1 procs for 1 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.808534541 -515.808534541 -515.808534541 Force two-norm initial, final = 0.49626 0.49626 Force max component initial, final = 0.38732 0.38732 Final line search alpha, max atom move = 4.92448e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015171 | 0.015171 | 0.015171 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001513 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6710 -515.79392 -515.79392 135.31529 648.5559 1.1184631 -243.72851 -515.79392 0 6711 -515.79392 -515.79392 135.31529 648.5559 1.1184631 -243.72851 -515.79392 0 Loop time of 0.017293 on 1 procs for 1 steps with 116 atoms 115.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.79392208 -515.79392208 -515.79392208 Force two-norm initial, final = 0.566746 0.566746 Force max component initial, final = 0.512497 0.512497 Final line search alpha, max atom move = 3.72167e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015266 | 0.015266 | 0.015266 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.12 Other | | 0.001516 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6711 -515.74987 -515.74987 235.9484 696.3303 -96.357153 107.87204 -515.74987 0 6712 -515.74987 -515.74987 235.9484 696.3303 -96.357153 107.87204 -515.74987 0 Loop time of 0.0223699 on 1 procs for 1 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.749865094 -515.749865094 -515.749865094 Force two-norm initial, final = 0.574026 0.574026 Force max component initial, final = 0.550249 0.550249 Final line search alpha, max atom move = 3.46633e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019499 | 0.019499 | 0.019499 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.12 Other | | 0.002181 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6712 -515.67724 -515.67724 428.14991 654.35939 -152.82086 782.91119 -515.67724 0 6713 -515.67724 -515.67724 428.14991 654.35939 -152.82086 782.91119 -515.67724 0 Loop time of 0.0232091 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.677242012 -515.677242012 -515.677242012 Force two-norm initial, final = 0.860984 0.860984 Force max component initial, final = 0.618667 0.618667 Final line search alpha, max atom move = 1.5415e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019601 | 0.019601 | 0.019601 | 0.0 | 84.45 Neigh | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 3.20 Comm | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002114 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6713 -515.57871 -515.57871 721.38236 546.55773 -163.14775 1780.7371 -515.57871 0 6720 -515.58801 -515.58801 -7.2773277 58.512131 -40.564868 -39.779246 -515.58801 0 Loop time of 0.0235891 on 1 procs for 7 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.578707484 -515.588011917 -515.588011917 Force two-norm initial, final = 1.58247 0.159664 Force max component initial, final = 1.40716 0.0470512 Final line search alpha, max atom move = 4.12332e-07 1.94007e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018744 | 0.018744 | 0.018744 | 0.0 | 79.46 Neigh | 0.0022938 | 0.0022938 | 0.0022938 | 0.0 | 9.72 Comm | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.07 Other | | 0.001759 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6720 -515.48028 -515.48028 329.3674 -97.27893 -19.722301 1105.1034 -515.48028 0 6732 -515.48616 -515.48616 80.019177 86.756737 80.082623 73.21817 -515.48616 0 Loop time of 0.041383 on 1 procs for 12 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 = -515.480281887 -515.486157665 -515.486157665 Force two-norm initial, final = 0.94102 0.153854 Force max component initial, final = 0.873712 0.0686168 Final line search alpha, max atom move = 4.66116e-07 3.19834e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027295 | 0.027295 | 0.027295 | 0.0 | 65.96 Neigh | 0.0094268 | 0.0094268 | 0.0094268 | 0.0 | 22.78 Comm | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.08 Other | | 0.003044 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6732 -515.37269 -515.37269 426.70612 -135.44437 111.37499 1304.1877 -515.37269 0 6738 -515.37771 -515.37771 309.4714 448.091 211.24299 269.08019 -515.37771 0 Loop time of 0.0271089 on 1 procs for 6 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.372687638 -515.377705353 -515.377705353 Force two-norm initial, final = 1.09941 0.48921 Force max component initial, final = 1.03137 0.354505 Final line search alpha, max atom move = 4.91244e-08 1.74148e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020905 | 0.020905 | 0.020905 | 0.0 | 77.12 Neigh | 0.0030677 | 0.0030677 | 0.0030677 | 0.0 | 11.32 Comm | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.002215 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6738 -515.336 -515.336 467.65944 487.7816 104.11756 811.07915 -515.336 0 6739 -515.336 -515.336 467.65944 487.7816 104.11756 811.07915 -515.336 0 Loop time of 0.0175669 on 1 procs for 1 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 = -515.335995832 -515.335995832 -515.335995832 Force two-norm initial, final = 0.781468 0.781468 Force max component initial, final = 0.641514 0.641514 Final line search alpha, max atom move = 1.4866e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014648 | 0.014648 | 0.014648 | 0.0 | 83.39 Neigh | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 4.92 Comm | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.00147 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6739 -515.21489 -515.21489 804.12152 188.27679 112.05478 2112.033 -515.21489 0 6754 -515.23106 -515.23106 63.972675 454.30792 -310.63089 48.240996 -515.23106 0 Loop time of 0.0437961 on 1 procs for 15 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 = -515.214886527 -515.231061521 -515.231061521 Force two-norm initial, final = 1.74643 0.491738 Force max component initial, final = 1.67049 0.359635 Final line search alpha, max atom move = 2.65178e-08 9.53674e-09 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032128 | 0.032128 | 0.032128 | 0.0 | 73.36 Neigh | 0.0068114 | 0.0068114 | 0.0068114 | 0.0 | 15.55 Comm | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003321 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6754 -515.12214 -515.12214 352.2743 169.04621 -310.54797 1198.3246 -515.12214 0 6780 -515.13198 -515.13198 75.856992 104.38358 97.400435 25.786966 -515.13198 0 Loop time of 0.053144 on 1 procs for 26 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 = -515.122140801 -515.13197951 -515.13197951 Force two-norm initial, final = 1.02879 0.153679 Force max component initial, final = 0.94838 0.0826321 Final line search alpha, max atom move = 2.61942e-07 2.16448e-08 Iterations, force evaluations = 26 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036462 | 0.036462 | 0.036462 | 0.0 | 68.61 Neigh | 0.011091 | 0.011091 | 0.011091 | 0.0 | 20.87 Comm | 0.0020137 | 0.0020137 | 0.0020137 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.07 Other | | 0.003541 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6780 -515.03241 -515.03241 360.09038 -97.956402 91.950157 1086.2774 -515.03241 0 6800 -515.04045 -515.04045 531.77575 410.28255 617.67145 567.37326 -515.04045 0 6822 -515.04471 -515.04471 354.98697 404.94762 280.86948 379.14379 -515.04471 0 Loop time of 0.081027 on 1 procs for 42 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 = -515.032413559 -515.044706687 -515.044706687 Force two-norm initial, final = 0.938196 0.510408 Force max component initial, final = 0.859949 0.320681 Final line search alpha, max atom move = 4.29661e-08 1.37784e-08 Iterations, force evaluations = 42 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05582 | 0.05582 | 0.05582 | 0.0 | 68.89 Neigh | 0.016078 | 0.016078 | 0.016078 | 0.0 | 19.84 Comm | 0.0030234 | 0.0030234 | 0.0030234 | 0.0 | 3.73 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.08 Other | | 0.006021 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6822 -514.96371 -514.96371 636.8657 342.13404 278.90497 1289.5581 -514.96371 0 6837 -514.96794 -514.96794 106.14015 158.44854 57.628582 102.34331 -514.96794 0 Loop time of 0.035392 on 1 procs for 15 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.963712506 -514.9679435 -514.9679435 Force two-norm initial, final = 1.1106 0.182296 Force max component initial, final = 1.02108 0.125513 Final line search alpha, max atom move = 2.33587e-07 2.93181e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02457 | 0.02457 | 0.02457 | 0.0 | 69.42 Neigh | 0.0071242 | 0.0071242 | 0.0071242 | 0.0 | 20.13 Comm | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.002357 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4186 ave 4186 max 4186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6837 -514.90595 -514.90595 361.22963 168.40968 62.254984 853.02423 -514.90595 0 6838 -514.90595 -514.90595 361.22963 168.40968 62.254984 853.02423 -514.90595 0 Loop time of 0.019861 on 1 procs for 1 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 = -514.905947056 -514.905947056 -514.905947056 Force two-norm initial, final = 0.70884 0.70884 Force max component initial, final = 0.675733 0.675733 Final line search alpha, max atom move = 1.41132e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017009 | 0.017009 | 0.017009 | 0.0 | 85.64 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 3.80 Comm | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001503 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6838 -514.86028 -514.86028 563.31906 183.98055 67.527321 1438.4493 -514.86028 0 6840 -514.86038 -514.86038 84.61763 -138.53935 -219.07511 611.46736 -514.86038 0 Loop time of 0.0288291 on 1 procs for 2 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 = -514.860279405 -514.860381457 -514.860381457 Force two-norm initial, final = 1.18917 0.606876 Force max component initial, final = 1.13948 0.484401 Final line search alpha, max atom move = 1.96877e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02284 | 0.02284 | 0.02284 | 0.0 | 79.23 Neigh | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 8.13 Comm | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.11 Other | | 0.002692 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6840 -514.83326 -514.83326 214.43069 -127.04504 -217.59874 987.93587 -514.83326 0 6856 -514.84181 -514.84181 252.58797 406.54266 69.227466 281.99378 -514.84181 0 Loop time of 0.0485902 on 1 procs for 16 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.83326311 -514.841809203 -514.841809203 Force two-norm initial, final = 0.898017 0.42604 Force max component initial, final = 0.782819 0.322236 Final line search alpha, max atom move = 5.46994e-08 1.76261e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035346 | 0.035346 | 0.035346 | 0.0 | 72.74 Neigh | 0.0074813 | 0.0074813 | 0.0074813 | 0.0 | 15.40 Comm | 0.0016992 | 0.0016992 | 0.0016992 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.004023 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6856 -514.83521 -514.83521 303.17383 422.60413 63.356944 423.56041 -514.83521 0 6858 -514.83523 -514.83523 96.906765 188.78827 -79.04411 180.97613 -514.83523 0 Loop time of 0.0247259 on 1 procs for 2 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 = -514.835206681 -514.835228266 -514.835228266 Force two-norm initial, final = 0.507893 0.278354 Force max component initial, final = 0.335686 0.14963 Final line search alpha, max atom move = 1.27471e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019975 | 0.019975 | 0.019975 | 0.0 | 80.79 Neigh | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 7.96 Comm | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002003 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6858 -514.84654 -514.84654 67.694027 207.05979 -96.599142 92.621428 -514.84654 0 6859 -514.84654 -514.84654 67.694027 207.05979 -96.599142 92.621428 -514.84654 0 Loop time of 0.018573 on 1 procs for 1 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.846536562 -514.846536562 -514.846536562 Force two-norm initial, final = 0.244897 0.244897 Force max component initial, final = 0.164121 0.164121 Final line search alpha, max atom move = 1.16216e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0164 | 0.0164 | 0.0164 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001629 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6859 -514.87539 -514.87539 -42.300143 220.14738 -122.43805 -224.60976 -514.87539 0 6885 -514.87769 -514.87769 256.93481 487.53819 223.12565 60.140583 -514.87769 0 Loop time of 0.0487759 on 1 procs for 26 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 = -514.875390364 -514.87768774 -514.87768774 Force two-norm initial, final = 0.287962 0.435125 Force max component initial, final = 0.178032 0.386383 Final line search alpha, max atom move = 5.17254e-08 1.99858e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034062 | 0.034062 | 0.034062 | 0.0 | 69.83 Neigh | 0.0096059 | 0.0096059 | 0.0096059 | 0.0 | 19.69 Comm | 0.0017858 | 0.0017858 | 0.0017858 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.06 Other | | 0.003294 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6885 -514.92285 -514.92285 68.487107 486.46943 194.3921 -475.40021 -514.92285 0 6893 -514.92382 -514.92382 46.181961 56.396007 40.672062 41.477812 -514.92382 0 Loop time of 0.024435 on 1 procs for 8 steps with 116 atoms 114.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.92284634 -514.923817426 -514.923817426 Force two-norm initial, final = 0.589135 0.0874488 Force max component initial, final = 0.385523 0.0446847 Final line search alpha, max atom move = 1.46263e-06 6.5357e-08 Iterations, force evaluations = 8 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017275 | 0.017275 | 0.017275 | 0.0 | 70.70 Neigh | 0.0046623 | 0.0046623 | 0.0046623 | 0.0 | 19.08 Comm | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.001578 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6893 -514.9852 -514.9852 -208.022 57.819133 15.967834 -697.85296 -514.9852 0 6896 -514.98537 -514.98537 50.525658 33.989736 31.364069 86.223169 -514.98537 0 Loop time of 0.0271878 on 1 procs for 3 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.9851977 -514.985370884 -514.985370884 Force two-norm initial, final = 0.598189 0.234394 Force max component initial, final = 0.55302 0.0760415 Final line search alpha, max atom move = 1.39557e-07 1.06121e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021633 | 0.021633 | 0.021633 | 0.0 | 79.57 Neigh | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 8.59 Comm | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.00232 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6896 -515.05804 -515.05804 -234.37513 76.231647 11.292467 -790.64951 -515.05804 0 6900 -515.05847 -515.05847 193.14061 125.47748 127.79116 326.1532 -515.05847 0 Loop time of 0.0317681 on 1 procs for 4 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 = -515.058039065 -515.058472656 -515.058472656 Force two-norm initial, final = 0.772088 0.532721 Force max component initial, final = 0.626462 0.258453 Final line search alpha, max atom move = 3.68994e-08 9.53674e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025078 | 0.025078 | 0.025078 | 0.0 | 78.94 Neigh | 0.0028651 | 0.0028651 | 0.0028651 | 0.0 | 9.02 Comm | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002726 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6900 -515.13746 -515.13746 -85.700248 248.90069 113.54275 -619.54418 -515.13746 0 6913 -515.16158 -515.16158 472.68028 -186.50969 888.18649 716.36403 -515.16158 0 Loop time of 0.0313029 on 1 procs for 13 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.137457233 -515.161580518 -515.161580518 Force two-norm initial, final = 0.87039 0.921955 Force max component initial, final = 0.490765 0.703367 Final line search alpha, max atom move = 7.40183e-09 5.2062e-09 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025614 | 0.025614 | 0.025614 | 0.0 | 81.82 Neigh | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 7.48 Comm | 0.001004 | 0.001004 | 0.001004 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002318 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6913 -515.25897 -515.25897 174.76453 62.662709 880.08965 -418.45876 -515.25897 0 6960 -515.26266 -515.26266 148.82312 196.02041 197.44941 52.99954 -515.26266 0 Loop time of 0.121716 on 1 procs for 47 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 = -515.258967223 -515.262658941 -515.262658941 Force two-norm initial, final = 0.823107 0.268452 Force max component initial, final = 0.696662 0.156245 Final line search alpha, max atom move = 1.22075e-07 1.90735e-08 Iterations, force evaluations = 47 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10404 | 0.10404 | 0.10404 | 0.0 | 85.48 Neigh | 0.0026081 | 0.0026081 | 0.0026081 | 0.0 | 2.14 Comm | 0.0037577 | 0.0037577 | 0.0037577 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.11 Other | | 0.01118 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6960 -515.36122 -515.36122 -177.37443 423.60248 184.20297 -1139.9287 -515.36122 0 6962 -515.36155 -515.36155 205.32743 203.50169 161.88425 250.59636 -515.36155 0 Loop time of 0.0194502 on 1 procs for 2 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.361218375 -515.361550801 -515.361550801 Force two-norm initial, final = 1.03544 0.453942 Force max component initial, final = 0.90228 0.198404 Final line search alpha, max atom move = 4.33829e-08 8.60736e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016206 | 0.016206 | 0.016206 | 0.0 | 83.32 Neigh | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 5.91 Comm | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001488 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6962 -515.45244 -515.45244 -136.33863 348.52417 148.80215 -906.34222 -515.45244 0 6968 -515.47027 -515.47027 97.308749 437.14369 -2.6630476 -142.5544 -515.47027 0 Loop time of 0.0282469 on 1 procs for 6 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 = -515.452439504 -515.470270043 -515.470270043 Force two-norm initial, final = 0.996842 0.476746 Force max component initial, final = 0.717228 0.345816 Final line search alpha, max atom move = 4.79473e-08 1.6581e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024132 | 0.024132 | 0.024132 | 0.0 | 85.43 Neigh | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 2.75 Comm | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.12 Other | | 0.002488 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6968 -515.56279 -515.56279 -287.97379 495.83551 -10.367261 -1349.3896 -515.56279 0 6970 -515.56319 -515.56319 331.67283 364.94371 272.09161 357.98317 -515.56319 0 Loop time of 0.0273662 on 1 procs for 2 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.562789549 -515.56319172 -515.56319172 Force two-norm initial, final = 1.23099 0.65913 Force max component initial, final = 1.06746 0.28853 Final line search alpha, max atom move = 2.42907e-08 7.0086e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022842 | 0.022842 | 0.022842 | 0.0 | 83.47 Neigh | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 4.52 Comm | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.002467 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6970 -515.64097 -515.64097 -24.751482 338.46906 284.63158 -697.35508 -515.64097 0 6992 -515.69418 -515.69418 284.08653 174.82271 240.60744 436.82943 -515.69418 0 Loop time of 0.052778 on 1 procs for 22 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.640965355 -515.694176884 -515.694176884 Force two-norm initial, final = 0.945857 0.534041 Force max component initial, final = 0.551455 0.345454 Final line search alpha, max atom move = 3.11713e-08 1.07683e-08 Iterations, force evaluations = 22 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037325 | 0.037325 | 0.037325 | 0.0 | 70.72 Neigh | 0.0093699 | 0.0093699 | 0.0093699 | 0.0 | 17.75 Comm | 0.0020051 | 0.0020051 | 0.0020051 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.13 Other | | 0.00401 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6992 -515.77674 -515.77674 -50.084053 131.71945 314.03534 -596.00695 -515.77674 0 6998 -515.78322 -515.78322 108.9504 253.75836 -31.298685 104.39154 -515.78322 0 Loop time of 0.026058 on 1 procs for 6 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 = -515.776742675 -515.783219178 -515.783219178 Force two-norm initial, final = 0.69756 0.290832 Force max component initial, final = 0.470956 0.200493 Final line search alpha, max atom move = 9.51331e-08 1.90735e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022202 | 0.022202 | 0.022202 | 0.0 | 85.20 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 2.99 Comm | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.07 Other | | 0.002259 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6998 -515.84093 -515.84093 -136.70521 123.8565 87.383852 -621.35598 -515.84093 0 7000 -515.84102 -515.84102 160.79657 159.48819 149.48638 173.41515 -515.84102 0 Loop time of 0.022213 on 1 procs for 2 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 = -515.840928112 -515.841022105 -515.841022105 Force two-norm initial, final = 0.556361 0.320934 Force max component initial, final = 0.490916 0.137023 Final line search alpha, max atom move = 6.10685e-08 8.36777e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018982 | 0.018982 | 0.018982 | 0.0 | 85.46 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 3.47 Comm | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.12 Other | | 0.001793 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7000 -515.86803 -515.86803 7.5664346 -75.319742 295.56809 -197.54904 -515.86803 0 7007 -515.87405 -515.87405 132.88149 224.93936 108.21141 65.493711 -515.87405 0 Loop time of 0.0265071 on 1 procs for 7 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.868032715 -515.874045188 -515.874045188 Force two-norm initial, final = 0.405541 0.343934 Force max component initial, final = 0.23348 0.177678 Final line search alpha, max atom move = 5.36743e-08 9.53674e-09 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021924 | 0.021924 | 0.021924 | 0.0 | 82.71 Neigh | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 5.73 Comm | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.002235 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7007 -515.87089 -515.87089 76.133864 -117.60281 290.22845 55.775957 -515.87089 0 7026 -515.89173 -515.89173 58.368169 122.28468 16.174812 36.645012 -515.89173 0 Loop time of 0.03337 on 1 procs for 19 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 = -515.870886186 -515.891729374 -515.891729374 Force two-norm initial, final = 0.379007 0.159365 Force max component initial, final = 0.229229 0.0965823 Final line search alpha, max atom move = 3.94969e-07 3.8147e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028034 | 0.028034 | 0.028034 | 0.0 | 84.01 Neigh | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 4.66 Comm | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.10 Other | | 0.002748 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7026 -515.8577 -515.8577 107.1299 -300.69334 235.01246 387.07057 -515.8577 0 7033 -515.85942 -515.85942 145.86183 142.95115 171.43922 123.19513 -515.85942 0 Loop time of 0.0323839 on 1 procs for 7 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.857703396 -515.859418864 -515.859418864 Force two-norm initial, final = 0.455096 0.256701 Force max component initial, final = 0.305681 0.135381 Final line search alpha, max atom move = 1.10101e-07 1.49055e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026463 | 0.026463 | 0.026463 | 0.0 | 81.72 Neigh | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 5.99 Comm | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002927 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7033 -515.8029 -515.8029 288.2247 -278.06877 417.20931 725.53356 -515.8029 0 7035 -515.80292 -515.80292 192.71588 -297.13689 312.45527 562.82926 -515.80292 0 Loop time of 0.0215042 on 1 procs for 2 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 = -515.8029017 -515.802918754 -515.802918754 Force two-norm initial, final = 0.713458 0.580896 Force max component initial, final = 0.572982 0.444492 Final line search alpha, max atom move = 2.14554e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017534 | 0.017534 | 0.017534 | 0.0 | 81.54 Neigh | 0.00156 | 0.00156 | 0.00156 | 0.0 | 7.25 Comm | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.08 Other | | 0.001723 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7035 -515.73017 -515.73017 416.38178 -695.92607 592.71411 1352.3573 -515.73017 0 7047 -515.73528 -515.73528 101.18144 135.59006 68.265877 99.688385 -515.73528 0 Loop time of 0.028671 on 1 procs for 12 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 = -515.730174452 -515.735279311 -515.735279311 Force two-norm initial, final = 1.32628 0.205749 Force max component initial, final = 1.06807 0.107158 Final line search alpha, max atom move = 2.06229e-07 2.20991e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023945 | 0.023945 | 0.023945 | 0.0 | 83.52 Neigh | 0.001549 | 0.001549 | 0.001549 | 0.0 | 5.40 Comm | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.002318 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7047 -515.65878 -515.65878 383.34631 -172.49665 350.93866 971.59693 -515.65878 0 7060 -515.66444 -515.66444 95.883009 118.43675 6.1364995 163.07578 -515.66444 0 Loop time of 0.035156 on 1 procs for 13 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.658784528 -515.664440631 -515.664440631 Force two-norm initial, final = 0.894588 0.191101 Force max component initial, final = 0.76752 0.128818 Final line search alpha, max atom move = 3.09538e-07 3.98741e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026857 | 0.026857 | 0.026857 | 0.0 | 76.39 Neigh | 0.0044177 | 0.0044177 | 0.0044177 | 0.0 | 12.57 Comm | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002691 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7060 -515.59391 -515.59391 409.31051 -65.640269 261.48003 1032.0918 -515.59391 0 7067 -515.59634 -515.59634 133.03491 218.7897 112.31305 68.001995 -515.59634 0 Loop time of 0.024519 on 1 procs for 7 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.593914989 -515.596341665 -515.596341665 Force two-norm initial, final = 0.88249 0.242124 Force max component initial, final = 0.815494 0.172934 Final line search alpha, max atom move = 2.08567e-07 3.60683e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018713 | 0.018713 | 0.018713 | 0.0 | 76.32 Neigh | 0.0031381 | 0.0031381 | 0.0031381 | 0.0 | 12.80 Comm | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.06 Other | | 0.001811 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7067 -515.53597 -515.53597 437.13599 119.69349 325.09772 866.61676 -515.53597 0 7070 -515.53598 -515.53598 307.93012 33.79096 213.96139 676.038 -515.53598 0 Loop time of 0.0246501 on 1 procs for 3 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 = -515.535968518 -515.535977844 -515.535977844 Force two-norm initial, final = 0.772163 0.60579 Force max component initial, final = 0.684885 0.534284 Final line search alpha, max atom move = 1.78496e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019734 | 0.019734 | 0.019734 | 0.0 | 80.06 Neigh | 0.0023634 | 0.0023634 | 0.0023634 | 0.0 | 9.59 Comm | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.001782 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7070 -515.48666 -515.48666 569.22605 -37.171965 382.46074 1362.3894 -515.48666 0 7084 -515.49585 -515.49585 76.603427 42.150253 101.56187 86.098163 -515.49585 0 Loop time of 0.0356009 on 1 procs for 14 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.486655914 -515.495853285 -515.495853285 Force two-norm initial, final = 1.17778 0.189144 Force max component initial, final = 1.07677 0.0802998 Final line search alpha, max atom move = 2.06762e-07 1.6603e-08 Iterations, force evaluations = 14 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028374 | 0.028374 | 0.028374 | 0.0 | 79.70 Neigh | 0.0031106 | 0.0031106 | 0.0031106 | 0.0 | 8.74 Comm | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.002917 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7084 -515.46352 -515.46352 268.47844 -6.0257593 205.44536 606.01574 -515.46352 0 7085 -515.46352 -515.46352 268.47844 -6.0257593 205.44536 606.01574 -515.46352 0 Loop time of 0.0221481 on 1 procs for 1 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.46352417 -515.46352417 -515.46352417 Force two-norm initial, final = 0.554213 0.554213 Force max component initial, final = 0.479152 0.479152 Final line search alpha, max atom move = 3.98067e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01878 | 0.01878 | 0.01878 | 0.0 | 84.79 Neigh | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 3.44 Comm | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Other | | 0.001937 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7085 -515.44496 -515.44496 396.56557 -29.600122 258.25123 961.04561 -515.44496 0 7098 -515.44971 -515.44971 459.55124 -6.3648233 508.11189 876.90665 -515.44971 0 Loop time of 0.0461738 on 1 procs for 13 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 = -515.444964466 -515.449714973 -515.449714973 Force two-norm initial, final = 0.833565 0.815742 Force max component initial, final = 0.75986 0.693312 Final line search alpha, max atom move = 1.37553e-08 9.53674e-09 Iterations, force evaluations = 13 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033909 | 0.033909 | 0.033909 | 0.0 | 73.44 Neigh | 0.006942 | 0.006942 | 0.006942 | 0.0 | 15.03 Comm | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.08 Other | | 0.003668 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7098 -515.44599 -515.44599 529.50863 12.994142 510.43469 1065.0971 -515.44599 0 7099 -515.44599 -515.44599 529.50863 12.994142 510.43469 1065.0971 -515.44599 0 Loop time of 0.018605 on 1 procs for 1 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.445993698 -515.445993698 -515.445993698 Force two-norm initial, final = 0.947005 0.947005 Force max component initial, final = 0.842154 0.842154 Final line search alpha, max atom move = 1.13242e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015393 | 0.015393 | 0.015393 | 0.0 | 82.73 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 6.05 Comm | 0.000597 | 0.000597 | 0.000597 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001468 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7099 -515.45635 -515.45635 536.89304 68.695887 463.24273 1078.7405 -515.45635 0 7100 -515.45635 -515.45635 536.89304 68.695887 463.24273 1078.7405 -515.45635 0 Loop time of 0.0188739 on 1 procs for 1 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.456345623 -515.456345623 -515.456345623 Force two-norm initial, final = 0.939577 0.939577 Force max component initial, final = 0.852941 0.852941 Final line search alpha, max atom move = 1.1181e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016088 | 0.016088 | 0.016088 | 0.0 | 85.24 Neigh | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 4.34 Comm | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.0014 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7100 -515.48045 -515.48045 474.66493 141.8692 365.24242 916.88315 -515.48045 0 7101 -515.48045 -515.48045 474.66493 141.8692 365.24242 916.88315 -515.48045 0 Loop time of 0.0207479 on 1 procs for 1 steps with 116 atoms 115.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.480449212 -515.480449212 -515.480449212 Force two-norm initial, final = 0.798131 0.798131 Force max component initial, final = 0.724964 0.724964 Final line search alpha, max atom move = 1.31548e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01711 | 0.01711 | 0.01711 | 0.0 | 82.47 Neigh | 0.001117 | 0.001117 | 0.001117 | 0.0 | 5.38 Comm | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.00183 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7101 -515.5173 -515.5173 344.09063 219.71447 221.08707 591.47035 -515.5173 0 7102 -515.5173 -515.5173 344.09063 219.71447 221.08707 591.47035 -515.5173 0 Loop time of 0.0169711 on 1 procs for 1 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 = -515.51729613 -515.51729613 -515.51729613 Force two-norm initial, final = 0.563716 0.563716 Force max component initial, final = 0.467665 0.467665 Final line search alpha, max atom move = 2.03922e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014381 | 0.014381 | 0.014381 | 0.0 | 84.74 Neigh | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 4.47 Comm | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.00132 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7102 -515.56479 -515.56479 166.87512 319.77487 42.74789 138.10261 -515.56479 0 7103 -515.56479 -515.56479 166.87512 319.77487 42.74789 138.10261 -515.56479 0 Loop time of 0.019943 on 1 procs for 1 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 = -515.564789987 -515.564789987 -515.564789987 Force two-norm initial, final = 0.432575 0.432575 Force max component initial, final = 0.25284 0.25284 Final line search alpha, max atom move = 3.77184e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017537 | 0.017537 | 0.017537 | 0.0 | 87.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001794 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7103 -515.61915 -515.61915 -22.939143 475.73411 -152.87122 -391.68032 -515.61915 0 7111 -515.62724 -515.62724 18.524921 -60.893662 235.81488 -119.34645 -515.62724 0 Loop time of 0.0246491 on 1 procs for 8 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 = -515.619149427 -515.62724474 -515.62724474 Force two-norm initial, final = 0.70313 0.256415 Force max component initial, final = 0.376155 0.186467 Final line search alpha, max atom move = 1.47046e-07 2.74192e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01938 | 0.01938 | 0.01938 | 0.0 | 78.62 Neigh | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 10.12 Comm | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001878 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7111 -515.68842 -515.68842 -166.35322 205.39451 11.647238 -716.1014 -515.68842 0 7113 -515.68866 -515.68866 170.35248 204.71004 160.53548 145.81192 -515.68866 0 Loop time of 0.023716 on 1 procs for 2 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.6884193 -515.688664589 -515.688664589 Force two-norm initial, final = 0.62777 0.320847 Force max component initial, final = 0.566126 0.161792 Final line search alpha, max atom move = 9.52146e-08 1.5405e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0197 | 0.0197 | 0.0197 | 0.0 | 83.07 Neigh | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 4.86 Comm | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.002103 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7113 -515.7442 -515.7442 19.913204 514.50332 -48.580059 -406.18365 -515.7442 0 7119 -515.75 -515.75 189.57322 95.627114 261.15896 211.93359 -515.75 0 Loop time of 0.0238659 on 1 procs for 6 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 = -515.744197911 -515.750004432 -515.750004432 Force two-norm initial, final = 0.628063 0.314415 Force max component initial, final = 0.40667 0.206412 Final line search alpha, max atom move = 7.04736e-08 1.45466e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019176 | 0.019176 | 0.019176 | 0.0 | 80.35 Neigh | 0.0019739 | 0.0019739 | 0.0019739 | 0.0 | 8.27 Comm | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001909 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7119 -515.79624 -515.79624 84.102599 461.49223 55.769908 -264.95434 -515.79624 0 7121 -515.79624 -515.79624 62.655359 401.37262 32.884284 -246.29083 -515.79624 0 Loop time of 0.0205131 on 1 procs for 2 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 = -515.796238039 -515.796240134 -515.796240134 Force two-norm initial, final = 0.4594 0.414019 Force max component initial, final = 0.364692 0.317179 Final line search alpha, max atom move = 6.01347e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018126 | 0.018126 | 0.018126 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001787 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7121 -515.82185 -515.82185 16.936536 742.96182 -146.49439 -545.65783 -515.82185 0 7134 -515.82661 -515.82661 21.69819 179.17019 205.87073 -319.94634 -515.82661 0 Loop time of 0.0417299 on 1 procs for 13 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.821852485 -515.826610104 -515.826610104 Force two-norm initial, final = 0.771646 0.342016 Force max component initial, final = 0.587128 0.252855 Final line search alpha, max atom move = 7.54324e-08 1.90735e-08 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029375 | 0.029375 | 0.029375 | 0.0 | 70.39 Neigh | 0.0075424 | 0.0075424 | 0.0075424 | 0.0 | 18.07 Comm | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 3.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.003172 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7134 -515.827 -515.827 35.147027 467.35106 35.174614 -397.0846 -515.827 0 7135 -515.827 -515.827 35.147027 467.35106 35.174614 -397.0846 -515.827 0 Loop time of 0.016798 on 1 procs for 1 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 = -515.826998489 -515.826998489 -515.826998489 Force two-norm initial, final = 0.491433 0.491433 Force max component initial, final = 0.369282 0.369282 Final line search alpha, max atom move = 5.16502e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014257 | 0.014257 | 0.014257 | 0.0 | 84.87 Neigh | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 4.49 Comm | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001279 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7135 -515.79751 -515.79751 112.18835 645.79672 -114.42843 -194.80324 -515.79751 0 7136 -515.79751 -515.79751 112.18835 645.79672 -114.42843 -194.80324 -515.79751 0 Loop time of 0.016824 on 1 procs for 1 steps with 116 atoms 118.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.797512811 -515.797512811 -515.797512811 Force two-norm initial, final = 0.546417 0.546417 Force max component initial, final = 0.510282 0.510282 Final line search alpha, max atom move = 3.73783e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014818 | 0.014818 | 0.014818 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.23 Other | | 0.001461 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7136 -515.7373 -515.7373 265.82255 709.611 -234.68733 322.54398 -515.7373 0 7137 -515.7373 -515.7373 265.82255 709.611 -234.68733 322.54398 -515.7373 0 Loop time of 0.0163519 on 1 procs for 1 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 = -515.737303428 -515.737303428 -515.737303428 Force two-norm initial, final = 0.684824 0.684824 Force max component initial, final = 0.560706 0.560706 Final line search alpha, max atom move = 1.70085e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014462 | 0.014462 | 0.014462 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001374 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7137 -515.64755 -515.64755 515.61513 680.89467 -312.37332 1178.324 -515.64755 0 7138 -515.64755 -515.64755 515.61513 680.89467 -312.37332 1178.324 -515.64755 0 Loop time of 0.025347 on 1 procs for 1 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.647545186 -515.647545186 -515.647545186 Force two-norm initial, final = 1.21203 1.21203 Force max component initial, final = 0.931063 0.931063 Final line search alpha, max atom move = 5.12143e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021408 | 0.021408 | 0.021408 | 0.0 | 84.46 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 3.04 Comm | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002368 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7138 -515.53116 -515.53116 869.78188 580.94805 -343.10299 2371.5006 -515.53116 0 7150 -515.55531 -515.55531 113.92832 126.24664 111.34679 104.19152 -515.55531 0 Loop time of 0.0388539 on 1 procs for 12 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.531157556 -515.555307701 -515.555307701 Force two-norm initial, final = 2.12943 0.220409 Force max component initial, final = 1.87386 0.0998082 Final line search alpha, max atom move = 1.89293e-07 1.8893e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028218 | 0.028218 | 0.028218 | 0.0 | 72.62 Neigh | 0.0060096 | 0.0060096 | 0.0060096 | 0.0 | 15.47 Comm | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.003174 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7150 -515.43707 -515.43707 480.04262 -29.994094 113.27165 1356.8503 -515.43707 0 7160 -515.44711 -515.44711 500.61326 258.29061 201.62372 1041.9255 -515.44711 0 Loop time of 0.035799 on 1 procs for 10 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 = -515.437071128 -515.447111422 -515.447111422 Force two-norm initial, final = 1.18707 0.876793 Force max component initial, final = 1.07276 0.823739 Final line search alpha, max atom move = 1.15774e-08 9.53674e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025318 | 0.025318 | 0.025318 | 0.0 | 70.72 Neigh | 0.0063446 | 0.0063446 | 0.0063446 | 0.0 | 17.72 Comm | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.12 Other | | 0.002758 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7160 -515.32537 -515.32537 860.52813 21.71706 211.68649 2348.1808 -515.32537 0 7180 -515.3392 -515.3392 377.96167 565.29219 -147.62321 716.21603 -515.3392 0 Loop time of 0.050945 on 1 procs for 20 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.325370664 -515.339202676 -515.339202676 Force two-norm initial, final = 1.92929 0.736462 Force max component initial, final = 1.85671 0.566241 Final line search alpha, max atom move = 1.68422e-08 9.53674e-09 Iterations, force evaluations = 20 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035107 | 0.035107 | 0.035107 | 0.0 | 68.91 Neigh | 0.010241 | 0.010241 | 0.010241 | 0.0 | 20.10 Comm | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.07 Other | | 0.003676 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7180 -515.30161 -515.30161 514.38787 597.007 -253.2738 1199.4304 -515.30161 0 7182 -515.30163 -515.30163 126.36689 208.42671 -400.30844 570.98241 -515.30163 0 Loop time of 0.021534 on 1 procs for 2 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.301613799 -515.301630685 -515.301630685 Force two-norm initial, final = 1.09171 0.599937 Force max component initial, final = 0.948804 0.451695 Final line search alpha, max atom move = 2.11132e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017632 | 0.017632 | 0.017632 | 0.0 | 81.88 Neigh | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 7.47 Comm | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001639 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7182 -515.17856 -515.17856 457.18386 -94.658905 -404.19713 1870.4076 -515.17856 0 7194 -515.18963 -515.18963 147.1516 55.855601 113.2047 272.39449 -515.18963 0 Loop time of 0.0342932 on 1 procs for 12 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.178557512 -515.189630441 -515.189630441 Force two-norm initial, final = 1.60529 0.304983 Force max component initial, final = 1.4799 0.215468 Final line search alpha, max atom move = 6.85708e-08 1.47748e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024523 | 0.024523 | 0.024523 | 0.0 | 71.51 Neigh | 0.0055206 | 0.0055206 | 0.0055206 | 0.0 | 16.10 Comm | 0.001725 | 0.001725 | 0.001725 | 0.0 | 5.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.09 Other | | 0.002495 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7194 -515.0738 -515.0738 451.89972 -240.62975 110.77095 1485.5579 -515.0738 0 7200 -515.08155 -515.08155 45.75334 70.673615 104.58218 -37.995778 -515.08155 0 7212 -515.08718 -515.08718 95.605132 96.747831 188.55186 1.5157104 -515.08718 0 Loop time of 0.0473979 on 1 procs for 18 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 = -515.073795467 -515.087181594 -515.087181594 Force two-norm initial, final = 1.29531 0.247831 Force max component initial, final = 1.17575 0.14928 Final line search alpha, max atom move = 1.01729e-07 1.51861e-08 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031714 | 0.031714 | 0.031714 | 0.0 | 66.91 Neigh | 0.010478 | 0.010478 | 0.010478 | 0.0 | 22.11 Comm | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 3.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.00335 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7212 -514.9874 -514.9874 393.1626 -82.393647 194.41322 1067.4682 -514.9874 0 7248 -515.00221 -515.00221 29.972827 33.649997 -7.3445332 63.613018 -515.00221 0 Loop time of 0.0621169 on 1 procs for 36 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 = -514.987398965 -515.002208654 -515.002208654 Force two-norm initial, final = 0.903414 0.0838968 Force max component initial, final = 0.845171 0.0503691 Final line search alpha, max atom move = 1.61235e-06 8.12125e-08 Iterations, force evaluations = 36 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04216 | 0.04216 | 0.04216 | 0.0 | 67.87 Neigh | 0.013219 | 0.013219 | 0.013219 | 0.0 | 21.28 Comm | 0.0023413 | 0.0023413 | 0.0023413 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.00435 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7248 -514.92104 -514.92104 333.8905 0.56662446 12.795837 988.30904 -514.92104 0 7284 -514.92634 -514.92634 33.892372 159.41913 -146.87337 89.131353 -514.92634 0 Loop time of 0.0685251 on 1 procs for 36 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 = -514.921042961 -514.92634056 -514.92634056 Force two-norm initial, final = 0.830015 0.190493 Force max component initial, final = 0.782842 0.126324 Final line search alpha, max atom move = 3.01976e-07 3.8147e-08 Iterations, force evaluations = 36 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048335 | 0.048335 | 0.048335 | 0.0 | 70.54 Neigh | 0.012669 | 0.012669 | 0.012669 | 0.0 | 18.49 Comm | 0.0024779 | 0.0024779 | 0.0024779 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.08 Other | | 0.004986 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4186 ave 4186 max 4186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7284 -514.86401 -514.86401 313.35004 196.87592 -115.46149 858.63571 -514.86401 0 7300 -514.86625 -514.86625 -183.15231 -49.35656 -301.01013 -199.09023 -514.86625 0 7311 -514.86697 -514.86697 16.410007 -56.669679 98.314341 7.5853581 -514.86697 0 Loop time of 0.0672359 on 1 procs for 27 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.864007185 -514.866972462 -514.866972462 Force two-norm initial, final = 0.736792 0.149355 Force max component initial, final = 0.680334 0.0779319 Final line search alpha, max atom move = 3.05781e-07 2.38301e-08 Iterations, force evaluations = 27 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047488 | 0.047488 | 0.047488 | 0.0 | 70.63 Neigh | 0.011851 | 0.011851 | 0.011851 | 0.0 | 17.63 Comm | 0.0024238 | 0.0024238 | 0.0024238 | 0.0 | 3.60 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.10 Other | | 0.005383 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7311 -514.82486 -514.82486 232.59806 -10.025733 131.30205 576.51786 -514.82486 0 7312 -514.82486 -514.82486 232.59806 -10.025733 131.30205 576.51786 -514.82486 0 Loop time of 0.0249159 on 1 procs for 1 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 = -514.824857334 -514.824857334 -514.824857334 Force two-norm initial, final = 0.482134 0.482134 Force max component initial, final = 0.456945 0.456945 Final line search alpha, max atom move = 4.17413e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020943 | 0.020943 | 0.020943 | 0.0 | 84.05 Neigh | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 4.27 Comm | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.002166 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7312 -514.80006 -514.80006 369.81876 20.814155 150.64342 937.99869 -514.80006 0 7315 -514.80007 -514.80007 143.55998 -96.97759 -2.3883201 530.04586 -514.80007 0 Loop time of 0.02144 on 1 procs for 3 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.800057487 -514.800074876 -514.800074876 Force two-norm initial, final = 0.774752 0.464183 Force max component initial, final = 0.743452 0.420117 Final line search alpha, max atom move = 4.54005e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016769 | 0.016769 | 0.016769 | 0.0 | 78.22 Neigh | 0.0023854 | 0.0023854 | 0.0023854 | 0.0 | 11.13 Comm | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001582 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7315 -514.79359 -514.79359 192.26915 -77.406523 -5.1428167 659.35679 -514.79359 0 7322 -514.79549 -514.79549 480.05524 403.5661 170.3901 866.20952 -514.79549 0 Loop time of 0.027746 on 1 procs for 7 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.793593291 -514.795490865 -514.795490865 Force two-norm initial, final = 0.564738 0.779344 Force max component initial, final = 0.522671 0.686619 Final line search alpha, max atom move = 1.38894e-08 9.53674e-09 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020776 | 0.020776 | 0.020776 | 0.0 | 74.88 Neigh | 0.004003 | 0.004003 | 0.004003 | 0.0 | 14.43 Comm | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001932 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7322 -514.80693 -514.80693 436.45501 412.97198 142.1754 754.21766 -514.80693 0 7323 -514.80693 -514.80693 436.45501 412.97198 142.1754 754.21766 -514.80693 0 Loop time of 0.0178499 on 1 procs for 1 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 = -514.806931781 -514.806931781 -514.806931781 Force two-norm initial, final = 0.70629 0.70629 Force max component initial, final = 0.597835 0.597835 Final line search alpha, max atom move = 1.59521e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014653 | 0.014653 | 0.014653 | 0.0 | 82.09 Neigh | 0.001153 | 0.001153 | 0.001153 | 0.0 | 6.46 Comm | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001442 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7323 -514.83546 -514.83546 300.81971 405.12531 93.062852 404.27097 -514.83546 0 7324 -514.83546 -514.83546 300.81971 405.12531 93.062852 404.27097 -514.83546 0 Loop time of 0.017499 on 1 procs for 1 steps with 116 atoms 114.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.835463062 -514.835463062 -514.835463062 Force two-norm initial, final = 0.511533 0.511533 Force max component initial, final = 0.321125 0.321125 Final line search alpha, max atom move = 2.96979e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014878 | 0.014878 | 0.014878 | 0.0 | 85.02 Neigh | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 4.35 Comm | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.00134 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7324 -514.87993 -514.87993 81.244999 375.21601 35.374425 -166.85544 -514.87993 0 7331 -514.88397 -514.88397 1.3210878 39.810845 -30.775701 -5.0718803 -514.88397 0 Loop time of 0.028018 on 1 procs for 7 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 = -514.879929657 -514.883971188 -514.883971188 Force two-norm initial, final = 0.490453 0.0994533 Force max component initial, final = 0.297417 0.0315519 Final line search alpha, max atom move = 7.41474e-07 2.33949e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023939 | 0.023939 | 0.023939 | 0.0 | 85.44 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 2.76 Comm | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002471 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7331 -514.94648 -514.94648 -288.0758 15.457835 -84.013548 -795.67169 -514.94648 0 7333 -514.94665 -514.94665 184.89914 262.51412 223.9925 68.190799 -514.94665 0 Loop time of 0.0264821 on 1 procs for 2 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.946480069 -514.946651736 -514.946651736 Force two-norm initial, final = 0.677994 0.367879 Force max component initial, final = 0.63065 0.208011 Final line search alpha, max atom move = 4.51462e-08 9.39092e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022092 | 0.022092 | 0.022092 | 0.0 | 83.42 Neigh | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 4.34 Comm | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.002438 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7333 -515.02046 -515.02046 -129.38238 286.21285 180.71556 -855.07554 -515.02046 0 7346 -515.03103 -515.03103 111.29228 62.453609 79.333855 192.08938 -515.03103 0 Loop time of 0.037132 on 1 procs for 13 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 = -515.020455104 -515.031030082 -515.031030082 Force two-norm initial, final = 0.867237 0.211978 Force max component initial, final = 0.677549 0.152218 Final line search alpha, max atom move = 2.50607e-07 3.8147e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026301 | 0.026301 | 0.026301 | 0.0 | 70.83 Neigh | 0.006757 | 0.006757 | 0.006757 | 0.0 | 18.20 Comm | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.00269 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7346 -515.12059 -515.12059 -198.89447 220.05893 53.593749 -870.33608 -515.12059 0 7348 -515.1209 -515.1209 242.05579 234.44493 207.36238 284.36005 -515.1209 0 Loop time of 0.019655 on 1 procs for 2 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.120593389 -515.120898537 -515.120898537 Force two-norm initial, final = 0.800309 0.493663 Force max component initial, final = 0.689385 0.225265 Final line search alpha, max atom move = 3.85298e-08 8.67943e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016744 | 0.016744 | 0.016744 | 0.0 | 85.19 Neigh | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 3.93 Comm | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001525 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7348 -515.21155 -515.21155 -50.620609 455.40442 193.71354 -800.97979 -515.21155 0 7358 -515.23099 -515.23099 96.568774 227.26532 -129.09467 191.53566 -515.23099 0 Loop time of 0.024281 on 1 procs for 10 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.211548346 -515.230987655 -515.230987655 Force two-norm initial, final = 0.977809 0.338007 Force max component initial, final = 0.634284 0.179887 Final line search alpha, max atom move = 1.06714e-07 1.91964e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020867 | 0.020867 | 0.020867 | 0.0 | 85.94 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 3.26 Comm | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.13 Other | | 0.001923 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7358 -515.33413 -515.33413 -242.63017 466.51099 -135.22545 -1059.176 -515.33413 0 7370 -515.34318 -515.34318 -227.07539 -87.76939 -219.52779 -373.92899 -515.34318 0 Loop time of 0.030952 on 1 procs for 12 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.334134475 -515.343179801 -515.343179801 Force two-norm initial, final = 1.01626 0.407435 Force max component initial, final = 0.838416 0.296044 Final line search alpha, max atom move = 6.26351e-08 1.85427e-08 Iterations, force evaluations = 12 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023818 | 0.023818 | 0.023818 | 0.0 | 76.95 Neigh | 0.0039289 | 0.0039289 | 0.0039289 | 0.0 | 12.69 Comm | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.002179 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7370 -515.44642 -515.44642 -610.04609 73.372826 -224.93891 -1678.5722 -515.44642 0 7373 -515.44695 -515.44695 279.60864 400.24717 310.00105 128.57769 -515.44695 0 Loop time of 0.021682 on 1 procs for 3 steps with 116 atoms 110.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.446416783 -515.446951614 -515.446951614 Force two-norm initial, final = 1.42289 0.628715 Force max component initial, final = 1.32851 0.316592 Final line search alpha, max atom move = 3.01231e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018489 | 0.018489 | 0.018489 | 0.0 | 85.28 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 3.65 Comm | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001751 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7373 -515.53948 -515.53948 -110.86712 452.00251 310.27449 -1094.8784 -515.53948 0 7396 -515.57918 -515.57918 247.19108 109.17563 293.81697 338.58065 -515.57918 0 Loop time of 0.05318 on 1 procs for 23 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 = -515.539480361 -515.579181294 -515.579181294 Force two-norm initial, final = 1.22877 0.465939 Force max component initial, final = 0.866103 0.267867 Final line search alpha, max atom move = 3.40239e-08 9.11388e-09 Iterations, force evaluations = 23 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038654 | 0.038654 | 0.038654 | 0.0 | 72.68 Neigh | 0.0078144 | 0.0078144 | 0.0078144 | 0.0 | 14.69 Comm | 0.0019083 | 0.0019083 | 0.0019083 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.004757 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7396 -515.67927 -515.67927 -184.63167 90.030414 320.20762 -964.13305 -515.67927 0 7400 -515.68526 -515.68526 -1631.3159 -967.14968 156.90242 -4083.7005 -515.68526 0 7412 -515.69467 -515.69467 -47.968567 147.30263 -237.49549 -53.712843 -515.69467 0 Loop time of 0.0464239 on 1 procs for 16 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 = -515.679270032 -515.694674976 -515.694674976 Force two-norm initial, final = 0.965127 0.279963 Force max component initial, final = 0.762199 0.187669 Final line search alpha, max atom move = 1.01634e-07 1.90735e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034098 | 0.034098 | 0.034098 | 0.0 | 73.45 Neigh | 0.0071537 | 0.0071537 | 0.0071537 | 0.0 | 15.41 Comm | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 3.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.08 Other | | 0.003525 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7412 -515.78584 -515.78584 -429.71998 71.591593 -159.89953 -1200.852 -515.78584 0 7414 -515.78618 -515.78618 269.27658 414.29899 313.90022 79.630527 -515.78618 0 Loop time of 0.0223529 on 1 procs for 2 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.785842544 -515.786184324 -515.786184324 Force two-norm initial, final = 1.01122 0.52535 Force max component initial, final = 0.94908 0.327299 Final line search alpha, max atom move = 2.79765e-08 9.15667e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018961 | 0.018961 | 0.018961 | 0.0 | 84.83 Neigh | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 3.40 Comm | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.13 Other | | 0.00194 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7414 -515.85075 -515.85075 -20.454387 254.40767 429.31161 -745.08245 -515.85075 0 7435 -515.87239 -515.87239 -48.614206 371.00228 -417.24907 -99.595831 -515.87239 0 Loop time of 0.0404282 on 1 procs for 21 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 = -515.850751322 -515.872385083 -515.872385083 Force two-norm initial, final = 0.86382 0.466603 Force max component initial, final = 0.588633 0.32949 Final line search alpha, max atom move = 2.8944e-08 9.53674e-09 Iterations, force evaluations = 21 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033227 | 0.033227 | 0.033227 | 0.0 | 82.19 Neigh | 0.0026321 | 0.0026321 | 0.0026321 | 0.0 | 6.51 Comm | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.09 Other | | 0.003283 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7435 -515.91456 -515.91456 -241.8761 115.13319 -246.65301 -594.1085 -515.91456 0 7437 -515.91461 -515.91461 146.32771 266.34561 118.53814 54.099388 -515.91461 0 Loop time of 0.0192099 on 1 procs for 2 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.914555153 -515.914613449 -515.914613449 Force two-norm initial, final = 0.542797 0.28837 Force max component initial, final = 0.469277 0.210329 Final line search alpha, max atom move = 8.17934e-08 1.72035e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016078 | 0.016078 | 0.016078 | 0.0 | 83.69 Neigh | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 5.14 Comm | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001576 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7437 -515.92393 -515.92393 52.023569 -86.62988 316.44081 -73.740218 -515.92393 0 7445 -515.92664 -515.92664 219.03775 284.71697 199.66508 172.7312 -515.92664 0 Loop time of 0.030586 on 1 procs for 8 steps with 116 atoms 104.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.923934268 -515.926639222 -515.926639222 Force two-norm initial, final = 0.324265 0.355104 Force max component initial, final = 0.249897 0.224844 Final line search alpha, max atom move = 7.55616e-08 1.69895e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022454 | 0.022454 | 0.022454 | 0.0 | 73.41 Neigh | 0.0041237 | 0.0041237 | 0.0041237 | 0.0 | 13.48 Comm | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002924 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7445 -515.905 -515.905 227.37689 -148.55281 444.10016 386.58333 -515.905 0 7446 -515.905 -515.905 227.37689 -148.55281 444.10016 386.58333 -515.905 0 Loop time of 0.0199928 on 1 procs for 1 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 = -515.904999987 -515.904999987 -515.904999987 Force two-norm initial, final = 0.523815 0.523815 Force max component initial, final = 0.350666 0.350666 Final line search alpha, max atom move = 2.71961e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017022 | 0.017022 | 0.017022 | 0.0 | 85.14 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 3.96 Comm | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001562 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7446 -515.85739 -515.85739 340.23189 -595.3828 732.02623 884.05223 -515.85739 0 7453 -515.86063 -515.86063 205.3625 24.874879 434.06333 157.14928 -515.86063 0 Loop time of 0.024245 on 1 procs for 7 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 = -515.857386935 -515.860631379 -515.860631379 Force two-norm initial, final = 1.06704 0.385431 Force max component initial, final = 0.698056 0.342723 Final line search alpha, max atom move = 4.9736e-08 1.70457e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019735 | 0.019735 | 0.019735 | 0.0 | 81.40 Neigh | 0.0019889 | 0.0019889 | 0.0019889 | 0.0 | 8.20 Comm | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Other | | 0.001783 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7453 -515.79801 -515.79801 410.38872 -351.97157 743.81149 839.32625 -515.79801 0 7467 -515.80082 -515.80082 66.521119 84.558605 69.735406 45.269346 -515.80082 0 Loop time of 0.0361211 on 1 procs for 14 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 = -515.798014894 -515.80082161 -515.80082161 Force two-norm initial, final = 0.94725 0.13742 Force max component initial, final = 0.662808 0.0668089 Final line search alpha, max atom move = 5.70987e-07 3.8147e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028395 | 0.028395 | 0.028395 | 0.0 | 78.61 Neigh | 0.0035572 | 0.0035572 | 0.0035572 | 0.0 | 9.85 Comm | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.11 Other | | 0.002944 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7467 -515.73155 -515.73155 343.48533 -195.19822 385.60176 840.05246 -515.73155 0 7474 -515.7336 -515.7336 35.470788 -61.063931 153.25847 14.217822 -515.7336 0 Loop time of 0.0254059 on 1 procs for 7 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.731554987 -515.73360092 -515.73360092 Force two-norm initial, final = 0.788139 0.166459 Force max component initial, final = 0.663524 0.121072 Final line search alpha, max atom move = 3.36928e-07 4.07927e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020462 | 0.020462 | 0.020462 | 0.0 | 80.54 Neigh | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 7.71 Comm | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.002165 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7474 -515.66705 -515.66705 349.61399 -224.32157 441.66222 831.50132 -515.66705 0 7475 -515.66705 -515.66705 349.61399 -224.32157 441.66222 831.50132 -515.66705 0 Loop time of 0.0174789 on 1 procs for 1 steps with 116 atoms 114.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.667047797 -515.667047797 -515.667047797 Force two-norm initial, final = 0.791432 0.791432 Force max component initial, final = 0.656906 0.656906 Final line search alpha, max atom move = 1.45177e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014792 | 0.014792 | 0.014792 | 0.0 | 84.63 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 4.45 Comm | 0.00053 | 0.00053 | 0.00053 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001362 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -515.6065 -515.6065 659.99916 -326.42467 692.5364 1613.8858 -515.6065 0 7484 -515.61194 -515.61194 15.930734 -95.90861 261.6244 -117.92358 -515.61194 0 Loop time of 0.0329111 on 1 procs for 9 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 = -515.60650381 -515.611944562 -515.611944562 Force two-norm initial, final = 1.46093 0.331773 Force max component initial, final = 1.27501 0.206776 Final line search alpha, max atom move = 9.22423e-08 1.90735e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02539 | 0.02539 | 0.02539 | 0.0 | 77.15 Neigh | 0.0036321 | 0.0036321 | 0.0036321 | 0.0 | 11.04 Comm | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002727 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7484 -515.56715 -515.56715 269.86282 -158.36778 436.79722 531.15901 -515.56715 0 7485 -515.56715 -515.56715 269.86282 -158.36778 436.79722 531.15901 -515.56715 0 Loop time of 0.0168591 on 1 procs for 1 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 = -515.567153358 -515.567153358 -515.567153358 Force two-norm initial, final = 0.592046 0.592046 Force max component initial, final = 0.419824 0.419824 Final line search alpha, max atom move = 2.27161e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014216 | 0.014216 | 0.014216 | 0.0 | 84.32 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 4.58 Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.12 Other | | 0.001355 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7485 -515.53433 -515.53433 460.49919 -214.67166 554.06274 1042.1065 -515.53433 0 7495 -515.53948 -515.53948 155.7108 -79.823575 106.31495 440.64103 -515.53948 0 Loop time of 0.029959 on 1 procs for 10 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.534331841 -515.539479689 -515.539479689 Force two-norm initial, final = 0.977149 0.395765 Force max component initial, final = 0.823672 0.348294 Final line search alpha, max atom move = 4.50273e-08 1.56828e-08 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022872 | 0.022872 | 0.022872 | 0.0 | 76.35 Neigh | 0.0039454 | 0.0039454 | 0.0039454 | 0.0 | 13.17 Comm | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002109 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7495 -515.52177 -515.52177 289.01786 -102.90185 163.19471 806.76071 -515.52177 0 7497 -515.52177 -515.52177 147.88559 -159.69723 55.594887 547.7591 -515.52177 0 Loop time of 0.022794 on 1 procs for 2 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.521766525 -515.521768623 -515.521768623 Force two-norm initial, final = 0.675217 0.480795 Force max component initial, final = 0.637824 0.43306 Final line search alpha, max atom move = 4.40435e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018657 | 0.018657 | 0.018657 | 0.0 | 81.85 Neigh | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 6.91 Comm | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.07 Other | | 0.001841 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7497 -515.51757 -515.51757 224.68078 -139.06291 58.246649 754.85861 -515.51757 0 7498 -515.51757 -515.51757 224.68078 -139.06291 58.246649 754.85861 -515.51757 0 Loop time of 0.020339 on 1 procs for 1 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 = -515.517565107 -515.517565107 -515.517565107 Force two-norm initial, final = 0.629688 0.629688 Force max component initial, final = 0.596839 0.596839 Final line search alpha, max atom move = 1.59788e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016663 | 0.016663 | 0.016663 | 0.0 | 81.92 Neigh | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 5.93 Comm | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.13 Other | | 0.001719 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7498 -515.52704 -515.52704 241.90607 -77.820252 6.3977929 797.14067 -515.52704 0 7499 -515.52704 -515.52704 241.90607 -77.820252 6.3977929 797.14067 -515.52704 0 Loop time of 0.019439 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.527039497 -515.527039497 -515.527039497 Force two-norm initial, final = 0.651231 0.651231 Force max component initial, final = 0.63027 0.63027 Final line search alpha, max atom move = 1.51312e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016049 | 0.016049 | 0.016049 | 0.0 | 82.56 Neigh | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 6.06 Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.10 Other | | 0.001599 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7499 -515.54979 -515.54979 191.95913 2.1243691 -100.44382 674.19684 -515.54979 0 7500 -515.54979 -515.54979 191.95913 2.1243691 -100.44382 674.19684 -515.54979 0 Loop time of 0.022572 on 1 procs for 1 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.549787377 -515.549787377 -515.549787377 Force two-norm initial, final = 0.563004 0.563004 Force max component initial, final = 0.533063 0.533063 Final line search alpha, max atom move = 3.5781e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019123 | 0.019123 | 0.019123 | 0.0 | 84.72 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 3.46 Comm | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.00199 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7500 -515.58464 -515.58464 71.822867 82.521257 -261.64198 394.58932 -515.58464 0 7505 -515.58686 -515.58686 525.58528 113.0839 632.79213 830.87981 -515.58686 0 Loop time of 0.022552 on 1 procs for 5 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.584640836 -515.586861261 -515.586861261 Force two-norm initial, final = 0.446924 0.836017 Force max component initial, final = 0.311987 0.656804 Final line search alpha, max atom move = 1.43079e-08 9.39752e-09 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018478 | 0.018478 | 0.018478 | 0.0 | 81.93 Neigh | 0.001534 | 0.001534 | 0.001534 | 0.0 | 6.80 Comm | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001825 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7505 -515.63363 -515.63363 346.48881 216.28685 416.76806 406.41152 -515.63363 0 7506 -515.63363 -515.63363 346.48881 216.28685 416.76806 406.41152 -515.63363 0 Loop time of 0.017364 on 1 procs for 1 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 = -515.633633157 -515.633633157 -515.633633157 Force two-norm initial, final = 0.511612 0.511612 Force max component initial, final = 0.329424 0.329424 Final line search alpha, max atom move = 2.89498e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014736 | 0.014736 | 0.014736 | 0.0 | 84.87 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 4.39 Comm | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.13 Other | | 0.001293 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7506 -515.68651 -515.68651 152.2527 373.40306 172.90326 -89.548212 -515.68651 0 7507 -515.68651 -515.68651 152.2527 373.40306 172.90326 -89.548212 -515.68651 0 Loop time of 0.0201092 on 1 procs for 1 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 = -515.68650834 -515.68650834 -515.68650834 Force two-norm initial, final = 0.442287 0.442287 Force max component initial, final = 0.295147 0.295147 Final line search alpha, max atom move = 3.23119e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017687 | 0.017687 | 0.017687 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.11 Other | | 0.001834 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7507 -515.7395 -515.7395 -20.69375 605.17386 -74.529484 -592.72563 -515.7395 0 7515 -515.74661 -515.74661 -27.928931 -45.63665 82.262797 -120.41294 -515.74661 0 Loop time of 0.0322499 on 1 procs for 8 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 = -515.739496283 -515.746611437 -515.746611437 Force two-norm initial, final = 0.804317 0.189107 Force max component initial, final = 0.478344 0.0951904 Final line search alpha, max atom move = 2.2037e-07 2.09771e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024696 | 0.024696 | 0.024696 | 0.0 | 76.58 Neigh | 0.0036829 | 0.0036829 | 0.0036829 | 0.0 | 11.42 Comm | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.10 Other | | 0.002797 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7515 -515.79673 -515.79673 -160.36754 294.58474 -174.91422 -600.77312 -515.79673 0 7517 -515.79683 -515.79683 179.93886 230.88064 136.95765 171.9783 -515.79683 0 Loop time of 0.0207992 on 1 procs for 2 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 = -515.79673482 -515.796833894 -515.796833894 Force two-norm initial, final = 0.584951 0.327368 Force max component initial, final = 0.474816 0.182417 Final line search alpha, max atom move = 7.6019e-08 1.38672e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017487 | 0.017487 | 0.017487 | 0.0 | 84.08 Neigh | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 3.63 Comm | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001864 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7517 -515.83186 -515.83186 109.29944 599.63415 -87.528379 -184.20745 -515.83186 0 7520 -515.83193 -515.83193 212.66972 -71.33145 321.79044 387.55019 -515.83193 0 Loop time of 0.019655 on 1 procs for 3 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.831862509 -515.83193149 -515.83193149 Force two-norm initial, final = 0.576082 0.491342 Force max component initial, final = 0.473824 0.306283 Final line search alpha, max atom move = 4.82068e-08 1.47649e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016755 | 0.016755 | 0.016755 | 0.0 | 85.25 Neigh | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 3.85 Comm | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001533 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 7520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7520 -515.84558 -515.84558 208.36865 281.28005 128.12524 215.70067 -515.84558 0 7521 -515.84558 -515.84558 208.36865 281.28005 128.12524 215.70067 -515.84558 0 Loop time of 0.015764 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.845580243 -515.845580243 -515.845580243 Force two-norm initial, final = 0.431813 0.431813 Force max component initial, final = 0.22225 0.22225 Final line search alpha, max atom move = 4.291e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013934 | 0.013934 | 0.013934 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001373 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7521 -515.83328 -515.83328 265.23863 567.31012 -42.469098 270.87487 -515.83328 0 7522 -515.83328 -515.83328 265.23863 567.31012 -42.469098 270.87487 -515.83328 0 Loop time of 0.0189681 on 1 procs for 1 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.833275314 -515.833275314 -515.833275314 Force two-norm initial, final = 0.572403 0.572403 Force max component initial, final = 0.448253 0.448253 Final line search alpha, max atom move = 2.12754e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016753 | 0.016753 | 0.016753 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001663 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using '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) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7522 -515.79283 -515.79283 384.68103 755.53628 -190.76727 589.27407 -515.79283 0 7523 -515.79283 -515.79283 384.68103 755.53628 -190.76727 589.27407 -515.79283 0 Loop time of 0.0241129 on 1 procs for 1 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 = -515.792833021 -515.792833021 -515.792833021 Force two-norm initial, final = 0.798047 0.798047 Force max component initial, final = 0.596977 0.596977 Final line search alpha, max atom move = 1.59751e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020892 | 0.020892 | 0.020892 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.002418 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7523 -515.72405 -515.72405 577.2272 843.11369 -309.49782 1198.0657 -515.72405 0 7525 -515.72405 -515.72405 142.10555 348.99919 -473.41918 550.73663 -515.72405 0 Loop time of 0.0225251 on 1 procs for 2 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 = -515.724047822 -515.724049801 -515.724049801 Force two-norm initial, final = 1.19942 0.666278 Force max component initial, final = 0.946636 0.43519 Final line search alpha, max atom move = 2.1914e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017725 | 0.017725 | 0.017725 | 0.0 | 78.69 Neigh | 0.0022287 | 0.0022287 | 0.0022287 | 0.0 | 9.89 Comm | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.001829 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7525 -515.62865 -515.62865 418.73408 349.21549 -554.33665 1461.3234 -515.62865 0 7534 -515.63362 -515.63362 323.63817 341.94443 118.43595 510.53414 -515.63362 0 Loop time of 0.0328541 on 1 procs for 9 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 = -515.628651364 -515.633618449 -515.633618449 Force two-norm initial, final = 1.33337 0.496273 Force max component initial, final = 1.15493 0.403389 Final line search alpha, max atom move = 2.71409e-08 1.09483e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024008 | 0.024008 | 0.024008 | 0.0 | 73.08 Neigh | 0.0050092 | 0.0050092 | 0.0050092 | 0.0 | 15.25 Comm | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.11 Other | | 0.002614 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7534 -515.52218 -515.52218 664.61653 272.05523 81.414275 1640.3801 -515.52218 0 7543 -515.52745 -515.52745 326.77437 484.73253 40.104114 455.48645 -515.52745 0 Loop time of 0.028228 on 1 procs for 9 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 = -515.522184096 -515.527448519 -515.527448519 Force two-norm initial, final = 1.36409 0.535101 Force max component initial, final = 1.29659 0.383318 Final line search alpha, max atom move = 2.23826e-08 8.57963e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021218 | 0.021218 | 0.021218 | 0.0 | 75.17 Neigh | 0.0038478 | 0.0038478 | 0.0038478 | 0.0 | 13.63 Comm | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.00215 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7543 -515.40628 -515.40628 692.06923 328.4977 24.794839 1722.9152 -515.40628 0 7549 -515.41265 -515.41265 200.26775 214.04034 274.37128 112.39161 -515.41265 0 Loop time of 0.021873 on 1 procs for 6 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.406284737 -515.41264566 -515.41264566 Force two-norm initial, final = 1.45678 0.34262 Force max component initial, final = 1.36221 0.21704 Final line search alpha, max atom move = 7.316e-08 1.58786e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017174 | 0.017174 | 0.017174 | 0.0 | 78.52 Neigh | 0.0022719 | 0.0022719 | 0.0022719 | 0.0 | 10.39 Comm | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001684 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7549 -515.28935 -515.28935 554.7981 -26.607552 268.95178 1422.0501 -515.28935 0 7561 -515.29982 -515.29982 156.53042 82.173811 190.27107 197.14637 -515.29982 0 Loop time of 0.0310271 on 1 procs for 12 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.289350627 -515.29982343 -515.29982343 Force two-norm initial, final = 1.21513 0.291907 Force max component initial, final = 1.12476 0.155918 Final line search alpha, max atom move = 1.08948e-07 1.6987e-08 Iterations, force evaluations = 12 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024953 | 0.024953 | 0.024953 | 0.0 | 80.42 Neigh | 0.0026188 | 0.0026188 | 0.0026188 | 0.0 | 8.44 Comm | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.002454 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7561 -515.26552 -515.26552 270.18884 105.65204 82.453456 622.46103 -515.26552 0 7562 -515.26552 -515.26552 270.18884 105.65204 82.453456 622.46103 -515.26552 0 Loop time of 0.0170341 on 1 procs for 1 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 = -515.265515441 -515.265515441 -515.265515441 Force two-norm initial, final = 0.571114 0.571114 Force max component initial, final = 0.492498 0.492498 Final line search alpha, max atom move = 1.9364e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014432 | 0.014432 | 0.014432 | 0.0 | 84.72 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 4.41 Comm | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001328 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7562 -515.13718 -515.13718 610.52152 -208.15375 73.626046 1966.0923 -515.13718 0 7577 -515.1588 -515.1588 137.29993 278.65756 24.587689 108.65454 -515.1588 0 Loop time of 0.046917 on 1 procs for 15 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 = -515.137183157 -515.15880178 -515.15880178 Force two-norm initial, final = 1.69238 0.295218 Force max component initial, final = 1.55559 0.220656 Final line search alpha, max atom move = 8.15832e-08 1.80019e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033958 | 0.033958 | 0.033958 | 0.0 | 72.38 Neigh | 0.007453 | 0.007453 | 0.007453 | 0.0 | 15.89 Comm | 0.0016654 | 0.0016654 | 0.0016654 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003799 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 15 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7577 -515.04956 -515.04956 425.182 11.707075 28.356637 1235.4823 -515.04956 0 7584 -515.05337 -515.05337 3.3783612 23.601007 24.105789 -37.571713 -515.05337 0 Loop time of 0.0265889 on 1 procs for 7 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 = -515.049556445 -515.053368553 -515.053368553 Force two-norm initial, final = 1.0396 0.130781 Force max component initial, final = 0.978086 0.0297418 Final line search alpha, max atom move = 6.04018e-07 1.79646e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019304 | 0.019304 | 0.019304 | 0.0 | 72.60 Neigh | 0.0044312 | 0.0044312 | 0.0044312 | 0.0 | 16.67 Comm | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.07 Other | | 0.001863 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7584 -514.95327 -514.95327 316.39893 -134.62121 47.386884 1036.4311 -514.95327 0 7600 -514.96339 -514.96339 1361.905 1874.1854 793.67156 1417.858 -514.96339 0 7612 -514.96527 -514.96527 299.64511 318.78856 207.191 372.95578 -514.96527 0 Loop time of 0.051935 on 1 procs for 28 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 = -514.953267547 -514.965273091 -514.965273091 Force two-norm initial, final = 0.878188 0.430951 Force max component initial, final = 0.820757 0.295327 Final line search alpha, max atom move = 6.10801e-08 1.80386e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036743 | 0.036743 | 0.036743 | 0.0 | 70.75 Neigh | 0.0093977 | 0.0093977 | 0.0093977 | 0.0 | 18.10 Comm | 0.0019393 | 0.0019393 | 0.0019393 | 0.0 | 3.73 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.003793 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7612 -514.88374 -514.88374 624.71115 309.67853 249.92223 1314.5327 -514.88374 0 7624 -514.88665 -514.88665 99.262526 105.02344 27.948879 164.81526 -514.88665 0 Loop time of 0.0333099 on 1 procs for 12 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 = -514.883744283 -514.886653393 -514.886653393 Force two-norm initial, final = 1.11179 0.181459 Force max component initial, final = 1.04122 0.130551 Final line search alpha, max atom move = 2.92199e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022912 | 0.022912 | 0.022912 | 0.0 | 68.78 Neigh | 0.006809 | 0.006809 | 0.006809 | 0.0 | 20.44 Comm | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002295 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4179 ave 4179 max 4179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7624 -514.82255 -514.82255 400.30151 160.59419 79.61789 960.69244 -514.82255 0 7657 -514.83198 -514.83198 86.288175 174.24848 153.94342 -69.327371 -514.83198 0 Loop time of 0.0626571 on 1 procs for 33 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.822545074 -514.831979689 -514.831979689 Force two-norm initial, final = 0.823832 0.210655 Force max component initial, final = 0.761244 0.138131 Final line search alpha, max atom move = 2.25092e-07 3.10922e-08 Iterations, force evaluations = 33 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042843 | 0.042843 | 0.042843 | 0.0 | 68.38 Neigh | 0.01295 | 0.01295 | 0.01295 | 0.0 | 20.67 Comm | 0.0023842 | 0.0023842 | 0.0023842 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.10 Other | | 0.004419 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7657 -514.79087 -514.79087 317.26918 241.91502 203.43343 506.4591 -514.79087 0 7659 -514.7909 -514.7909 106.72205 54.69459 26.012562 239.459 -514.7909 0 Loop time of 0.0195448 on 1 procs for 2 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.790874504 -514.79090315 -514.79090315 Force two-norm initial, final = 0.49741 0.248754 Force max component initial, final = 0.401497 0.189843 Final line search alpha, max atom move = 2.0094e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015261 | 0.015261 | 0.015261 | 0.0 | 78.08 Neigh | 0.00213 | 0.00213 | 0.00213 | 0.0 | 10.90 Comm | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001481 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7659 -514.76688 -514.76688 250.73379 98.429317 55.099814 598.67225 -514.76688 0 7660 -514.76688 -514.76688 250.73379 98.429317 55.099814 598.67225 -514.76688 0 Loop time of 0.0216689 on 1 procs for 1 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 = -514.766881249 -514.766881249 -514.766881249 Force two-norm initial, final = 0.53644 0.53644 Force max component initial, final = 0.474657 0.474657 Final line search alpha, max atom move = 4.01838e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018187 | 0.018187 | 0.018187 | 0.0 | 83.93 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 3.61 Comm | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001988 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7660 -514.76093 -514.76093 296.18884 121.37605 53.632081 713.5584 -514.76093 0 7662 -514.76094 -514.76094 223.03563 69.383106 7.5877314 592.13606 -514.76094 0 Loop time of 0.0293291 on 1 procs for 2 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.760925919 -514.760938174 -514.760938174 Force two-norm initial, final = 0.62972 0.537446 Force max component initial, final = 0.565744 0.469478 Final line search alpha, max atom move = 4.0627e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023384 | 0.023384 | 0.023384 | 0.0 | 79.73 Neigh | 0.0023651 | 0.0023651 | 0.0023651 | 0.0 | 8.06 Comm | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002639 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7662 -514.77335 -514.77335 164.52528 72.406537 -27.620102 448.78942 -514.77335 0 7663 -514.77335 -514.77335 164.52528 72.406537 -27.620102 448.78942 -514.77335 0 Loop time of 0.016228 on 1 procs for 1 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 = -514.773345282 -514.773345282 -514.773345282 Force two-norm initial, final = 0.420129 0.420129 Force max component initial, final = 0.355837 0.355837 Final line search alpha, max atom move = 5.36017e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013713 | 0.013713 | 0.013713 | 0.0 | 84.50 Neigh | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 4.82 Comm | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001251 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7663 -514.80361 -514.80361 3.9744958 50.352951 -90.224805 51.795341 -514.80361 0 7664 -514.80361 -514.80361 3.9744958 50.352951 -90.224805 51.795341 -514.80361 0 Loop time of 0.0152719 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.803607184 -514.803607184 -514.803607184 Force two-norm initial, final = 0.153022 0.153022 Force max component initial, final = 0.0715376 0.0715376 Final line search alpha, max atom move = 5.33243e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013625 | 0.013625 | 0.013625 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.09 Other | | 0.001226 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7664 -514.8504 -514.8504 -248.15622 1.4567931 -167.1767 -578.74876 -514.8504 0 7667 -514.85048 -514.85048 58.590042 116.82729 63.494688 -4.5518548 -514.85048 0 Loop time of 0.0246282 on 1 procs for 3 steps with 116 atoms 113.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.850404374 -514.85048185 -514.85048185 Force two-norm initial, final = 0.491136 0.155374 Force max component initial, final = 0.45888 0.0926116 Final line search alpha, max atom move = 4.11903e-07 3.8147e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020811 | 0.020811 | 0.020811 | 0.0 | 84.50 Neigh | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 3.29 Comm | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.12 Other | | 0.00222 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7667 -514.91175 -514.91175 -259.97104 62.478381 -14.815691 -827.57582 -514.91175 0 7669 -514.91201 -514.91201 224.89741 270.13845 245.68082 158.87296 -514.91201 0 Loop time of 0.018491 on 1 procs for 2 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 = -514.911754563 -514.912013852 -514.912013852 Force two-norm initial, final = 0.724065 0.436545 Force max component initial, final = 0.656054 0.214085 Final line search alpha, max atom move = 4.1374e-08 8.85753e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015706 | 0.015706 | 0.015706 | 0.0 | 84.94 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 4.25 Comm | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001435 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7669 -514.98437 -514.98437 -114.81964 267.38179 178.11998 -789.96069 -514.98437 0 7691 -514.99932 -514.99932 100.2198 137.26708 64.955699 98.436613 -514.99932 0 Loop time of 0.040426 on 1 procs for 22 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 = -514.984366075 -514.999318499 -514.999318499 Force two-norm initial, final = 0.863866 0.177585 Force max component initial, final = 0.626058 0.108739 Final line search alpha, max atom move = 2.61659e-07 2.84525e-08 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029949 | 0.029949 | 0.029949 | 0.0 | 74.08 Neigh | 0.0062685 | 0.0062685 | 0.0062685 | 0.0 | 15.51 Comm | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002746 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7691 -515.09032 -515.09032 -229.61896 289.60223 23.859327 -1002.3184 -515.09032 0 7693 -515.09068 -515.09068 246.98112 276.51729 219.99472 244.43134 -515.09068 0 Loop time of 0.0209091 on 1 procs for 2 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 = -515.090323084 -515.090680855 -515.090680855 Force two-norm initial, final = 0.897841 0.487106 Force max component initial, final = 0.79401 0.218962 Final line search alpha, max atom move = 3.40262e-08 7.45046e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017718 | 0.017718 | 0.017718 | 0.0 | 84.74 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 3.64 Comm | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.13 Other | | 0.00179 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7693 -515.18305 -515.18305 -59.296793 499.76049 196.36913 -874.02 -515.18305 0 7700 -515.19805 -515.19805 -1817.8125 -703.19334 -2560.4476 -2189.7965 -515.19805 0 7716 -515.20465 -515.20465 177.97168 -53.962587 160.36146 427.51618 -515.20465 0 Loop time of 0.0552878 on 1 procs for 23 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 = -515.183049029 -515.204646336 -515.204646336 Force two-norm initial, final = 1.02585 0.386026 Force max component initial, final = 0.692181 0.338611 Final line search alpha, max atom move = 6.15441e-08 2.08395e-08 Iterations, force evaluations = 23 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041612 | 0.041612 | 0.041612 | 0.0 | 75.26 Neigh | 0.00723 | 0.00723 | 0.00723 | 0.0 | 13.08 Comm | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 3.35 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.04 Modify | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.10 Other | | 0.004512 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7716 -515.31078 -515.31078 -173.70348 192.28693 153.28106 -866.67844 -515.31078 0 7718 -515.311 -515.311 242.56587 196.95295 190.02559 340.71907 -515.311 0 Loop time of 0.023633 on 1 procs for 2 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.310780295 -515.310999668 -515.310999668 Force two-norm initial, final = 0.816565 0.525459 Force max component initial, final = 0.686041 0.269748 Final line search alpha, max atom move = 4.42274e-08 1.19303e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020001 | 0.020001 | 0.020001 | 0.0 | 84.63 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 3.28 Comm | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.00213 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7718 -515.40987 -515.40987 -123.64777 360.40976 189.42655 -920.77961 -515.40987 0 7728 -515.43518 -515.43518 137.0018 260.23172 56.221575 94.552119 -515.43518 0 Loop time of 0.0273161 on 1 procs for 10 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.40986621 -515.435176107 -515.435176107 Force two-norm initial, final = 1.05928 0.343802 Force max component initial, final = 0.72869 0.205828 Final line search alpha, max atom move = 9.48083e-08 1.95142e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021403 | 0.021403 | 0.021403 | 0.0 | 78.35 Neigh | 0.002938 | 0.002938 | 0.002938 | 0.0 | 10.76 Comm | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002075 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7728 -515.54443 -515.54443 -308.31792 326.70297 67.616586 -1319.2733 -515.54443 0 7731 -515.5448 -515.5448 296.48015 316.20523 265.16708 308.06816 -515.5448 0 Loop time of 0.0219262 on 1 procs for 3 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.544433787 -515.544800429 -515.544800429 Force two-norm initial, final = 1.17141 0.615052 Force max component initial, final = 1.04354 0.249992 Final line search alpha, max atom move = 1.90741e-08 4.76837e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018018 | 0.018018 | 0.018018 | 0.0 | 82.17 Neigh | 0.0015345 | 0.0015345 | 0.0015345 | 0.0 | 7.00 Comm | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001683 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7731 -515.63955 -515.63955 -135.71486 269.49352 288.83253 -965.47062 -515.63955 0 7754 -515.67956 -515.67956 304.54417 383.69046 472.35152 57.590544 -515.67956 0 Loop time of 0.0516932 on 1 procs for 23 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 = -515.639553279 -515.679562587 -515.679562587 Force two-norm initial, final = 1.10174 0.54231 Force max component initial, final = 0.763413 0.37332 Final line search alpha, max atom move = 3.58511e-08 1.33839e-08 Iterations, force evaluations = 23 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03878 | 0.03878 | 0.03878 | 0.0 | 75.02 Neigh | 0.0068734 | 0.0068734 | 0.0068734 | 0.0 | 13.30 Comm | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.08 Other | | 0.004118 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7754 -515.77575 -515.77575 -116.84512 273.27603 546.1051 -1169.9165 -515.77575 0 7756 -515.77612 -515.77612 160.67892 68.229983 82.814012 330.99276 -515.77612 0 Loop time of 0.0215249 on 1 procs for 2 steps with 116 atoms 111.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.775754869 -515.776117043 -515.776117043 Force two-norm initial, final = 1.14001 0.534278 Force max component initial, final = 0.924498 0.26166 Final line search alpha, max atom move = 3.03238e-08 7.93452e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017905 | 0.017905 | 0.017905 | 0.0 | 83.18 Neigh | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 5.28 Comm | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001825 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7756 -515.84756 -515.84756 -172.48628 -123.2241 193.39983 -587.63458 -515.84756 0 7762 -515.86288 -515.86288 -77.216858 -63.002422 121.10265 -289.7508 -515.86288 0 Loop time of 0.027324 on 1 procs for 6 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.847560083 -515.862884875 -515.862884875 Force two-norm initial, final = 0.821489 0.388933 Force max component initial, final = 0.464287 0.228928 Final line search alpha, max atom move = 7.3334e-08 1.67882e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022744 | 0.022744 | 0.022744 | 0.0 | 83.24 Neigh | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 5.69 Comm | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.002154 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7762 -515.91231 -515.91231 -317.93148 -338.51433 287.23664 -902.51674 -515.91231 0 7769 -515.92526 -515.92526 402.8263 516.81793 688.58445 3.0765327 -515.92526 0 Loop time of 0.0313718 on 1 procs for 7 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.912310323 -515.925263982 -515.925263982 Force two-norm initial, final = 0.876787 0.750264 Force max component initial, final = 0.712952 0.543702 Final line search alpha, max atom move = 1.75404e-08 9.53674e-09 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024312 | 0.024312 | 0.024312 | 0.0 | 77.50 Neigh | 0.003588 | 0.003588 | 0.003588 | 0.0 | 11.44 Comm | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002443 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7769 -515.94659 -515.94659 273.70058 145.82256 918.28673 -243.00755 -515.94659 0 7781 -515.95565 -515.95565 172.3676 173.68312 230.39259 113.02711 -515.95565 0 Loop time of 0.074012 on 1 procs for 12 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 = -515.946594236 -515.955646814 -515.955646814 Force two-norm initial, final = 0.817036 0.354076 Force max component initial, final = 0.72503 0.181858 Final line search alpha, max atom move = 9.49694e-08 1.72709e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055428 | 0.055428 | 0.055428 | 0.0 | 74.89 Neigh | 0.0034819 | 0.0034819 | 0.0034819 | 0.0 | 4.70 Comm | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.04 Other | | 0.01384 | | | 18.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7781 -515.94512 -515.94512 152.34826 -260.66152 502.5288 215.17751 -515.94512 0 7788 -515.94803 -515.94803 160.22264 197.74 232.32718 50.600746 -515.94803 0 Loop time of 0.0420918 on 1 procs for 7 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.945117057 -515.948028108 -515.948028108 Force two-norm initial, final = 0.542152 0.320321 Force max component initial, final = 0.396781 0.18341 Final line search alpha, max atom move = 1.04063e-07 1.90862e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038202 | 0.038202 | 0.038202 | 0.0 | 90.76 Neigh | 0.001564 | 0.001564 | 0.001564 | 0.0 | 3.72 Comm | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Other | | 0.001636 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7788 -515.91059 -515.91059 247.20132 -245.16029 550.18304 436.58122 -515.91059 0 7789 -515.91059 -515.91059 247.20132 -245.16029 550.18304 436.58122 -515.91059 0 Loop time of 0.018434 on 1 procs for 1 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.910587764 -515.910587764 -515.910587764 Force two-norm initial, final = 0.62734 0.62734 Force max component initial, final = 0.434404 0.434404 Final line search alpha, max atom move = 2.19536e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016324 | 0.016324 | 0.016324 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001575 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7789 -515.85363 -515.85363 436.30684 -637.66486 906.3787 1040.2067 -515.85363 0 7800 -515.85955 -515.85955 302.24601 471.24836 290.95351 144.53616 -515.85955 0 7801 -515.85955 -515.85955 302.24601 471.24836 290.95351 144.53616 -515.85955 0 Loop time of 0.0417459 on 1 procs for 12 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.853628793 -515.859546844 -515.859546844 Force two-norm initial, final = 1.2397 0.485488 Force max component initial, final = 0.821308 0.372315 Final line search alpha, max atom move = 4.39329e-08 1.63569e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031106 | 0.031106 | 0.031106 | 0.0 | 74.51 Neigh | 0.005661 | 0.005661 | 0.005661 | 0.0 | 13.56 Comm | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 3.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.003508 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7801 -515.79512 -515.79512 571.79859 201.48771 642.29409 871.61397 -515.79512 0 7820 -515.80411 -515.80411 291.28799 145.96234 1255.6648 -527.7632 -515.80411 0 Loop time of 0.046447 on 1 procs for 19 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.795120322 -515.804106232 -515.804106232 Force two-norm initial, final = 0.908007 1.09645 Force max component initial, final = 0.688258 0.992027 Final line search alpha, max atom move = 9.9253e-09 9.84616e-09 Iterations, force evaluations = 19 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035529 | 0.035529 | 0.035529 | 0.0 | 76.49 Neigh | 0.0054193 | 0.0054193 | 0.0054193 | 0.0 | 11.67 Comm | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.09 Other | | 0.003839 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7820 -515.73999 -515.73999 600.04602 -9.2434124 1575.2979 234.08362 -515.73999 0 7821 -515.73999 -515.73999 600.04602 -9.2434124 1575.2979 234.08362 -515.73999 0 Loop time of 0.0210581 on 1 procs for 1 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.739988314 -515.739988314 -515.739988314 Force two-norm initial, final = 1.26937 1.26937 Force max component initial, final = 1.24412 1.24412 Final line search alpha, max atom move = 7.66546e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018404 | 0.018404 | 0.018404 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.002006 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7821 -515.68101 -515.68101 903.12456 -110.75038 1847.7846 972.33947 -515.68101 0 7823 -515.68108 -515.68108 99.669562 -578.83085 733.36116 144.47838 -515.68108 0 Loop time of 0.022078 on 1 procs for 2 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 = -515.681013711 -515.681082504 -515.681082504 Force two-norm initial, final = 1.67887 0.805523 Force max component initial, final = 1.45932 0.579267 Final line search alpha, max atom move = 1.64635e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019393 | 0.019393 | 0.019393 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.002028 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7823 -515.63205 -515.63205 354.55028 -664.96193 941.8363 786.77646 -515.63205 0 7824 -515.63205 -515.63205 354.55028 -664.96193 941.8363 786.77646 -515.63205 0 Loop time of 0.0200701 on 1 procs for 1 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 = -515.632047458 -515.632047458 -515.632047458 Force two-norm initial, final = 1.18558 1.18558 Force max component initial, final = 0.744165 0.744165 Final line search alpha, max atom move = 6.40768e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01766 | 0.01766 | 0.01766 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.13 Other | | 0.001769 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7824 -515.59573 -515.59573 545.08007 -739.18938 1079.9414 1294.4882 -515.59573 0 7838 -515.60761 -515.60761 132.51306 132.1647 128.95061 136.42386 -515.60761 0 Loop time of 0.0395911 on 1 procs for 14 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.59573259 -515.607614262 -515.607614262 Force two-norm initial, final = 1.54962 0.228231 Force max component initial, final = 1.0228 0.107785 Final line search alpha, max atom move = 2.29799e-07 2.47689e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028577 | 0.028577 | 0.028577 | 0.0 | 72.18 Neigh | 0.0064886 | 0.0064886 | 0.0064886 | 0.0 | 16.39 Comm | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.10 Other | | 0.003048 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7838 -515.58814 -515.58814 265.21727 102.18892 193.47437 499.98854 -515.58814 0 7839 -515.58814 -515.58814 265.21727 102.18892 193.47437 499.98854 -515.58814 0 Loop time of 0.0197392 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.588137649 -515.588137649 -515.588137649 Force two-norm initial, final = 0.465743 0.465743 Force max component initial, final = 0.395186 0.395186 Final line search alpha, max atom move = 4.82646e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0166 | 0.0166 | 0.0166 | 0.0 | 84.10 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 3.88 Comm | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.001755 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7839 -515.5827 -515.5827 341.64325 121.26352 194.0033 709.66293 -515.5827 0 7840 -515.5827 -515.5827 341.64325 121.26352 194.0033 709.66293 -515.5827 0 Loop time of 0.019701 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.582698815 -515.582698815 -515.582698815 Force two-norm initial, final = 0.616937 0.616937 Force max component initial, final = 0.56091 0.56091 Final line search alpha, max atom move = 1.70023e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016516 | 0.016516 | 0.016516 | 0.0 | 83.84 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 3.95 Comm | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.14 Other | | 0.0017 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7840 -515.59146 -515.59146 358.71377 185.79877 130.6162 759.72632 -515.59146 0 7841 -515.59146 -515.59146 358.71377 185.79877 130.6162 759.72632 -515.59146 0 Loop time of 0.017154 on 1 procs for 1 steps with 116 atoms 116.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.591461298 -515.591461298 -515.591461298 Force two-norm initial, final = 0.645932 0.645932 Force max component initial, final = 0.60048 0.60048 Final line search alpha, max atom move = 1.58819e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014458 | 0.014458 | 0.014458 | 0.0 | 84.28 Neigh | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 4.44 Comm | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001397 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7841 -515.61395 -515.61395 308.12492 272.69747 2.0758691 649.60143 -515.61395 0 7842 -515.61395 -515.61395 308.12492 272.69747 2.0758691 649.60143 -515.61395 0 Loop time of 0.0157549 on 1 procs for 1 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.61394716 -515.61394716 -515.61394716 Force two-norm initial, final = 0.569849 0.569849 Force max component initial, final = 0.513438 0.513438 Final line search alpha, max atom move = 3.71485e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013088 | 0.013088 | 0.013088 | 0.0 | 83.07 Neigh | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 5.76 Comm | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001265 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7842 -515.64879 -515.64879 186.04666 360.93626 -190.83195 388.03566 -515.64879 0 7843 -515.64879 -515.64879 186.04666 360.93626 -190.83195 388.03566 -515.64879 0 Loop time of 0.0168769 on 1 procs for 1 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 = -515.648787546 -515.648787546 -515.648787546 Force two-norm initial, final = 0.471046 0.471046 Force max component initial, final = 0.306699 0.306699 Final line search alpha, max atom move = 3.10948e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014192 | 0.014192 | 0.014192 | 0.0 | 84.09 Neigh | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 4.71 Comm | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001373 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7843 -515.69342 -515.69342 10.028948 462.02617 -439.50989 7.5705621 -515.69342 0 7851 -515.69635 -515.69635 564.05071 315.01807 976.2506 400.88346 -515.69635 0 Loop time of 0.028095 on 1 procs for 8 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 = -515.693418611 -515.696349756 -515.696349756 Force two-norm initial, final = 0.571477 0.873038 Force max component initial, final = 0.365181 0.771749 Final line search alpha, max atom move = 1.57511e-08 1.21559e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023599 | 0.023599 | 0.023599 | 0.0 | 84.00 Neigh | 0.001173 | 0.001173 | 0.001173 | 0.0 | 4.18 Comm | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.002409 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7851 -515.74874 -515.74874 368.3296 490.37536 677.58679 -62.97335 -515.74874 0 7852 -515.74874 -515.74874 368.3296 490.37536 677.58679 -62.97335 -515.74874 0 Loop time of 0.0171571 on 1 procs for 1 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.748742044 -515.748742044 -515.748742044 Force two-norm initial, final = 0.685179 0.685179 Force max component initial, final = 0.535369 0.535369 Final line search alpha, max atom move = 1.78134e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015163 | 0.015163 | 0.015163 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001497 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7852 -515.79995 -515.79995 200.9468 755.06532 369.35867 -521.5836 -515.79995 0 7853 -515.79995 -515.79995 200.9468 755.06532 369.35867 -521.5836 -515.79995 0 Loop time of 0.0172749 on 1 procs for 1 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 = -515.799952418 -515.799952418 -515.799952418 Force two-norm initial, final = 0.842805 0.842805 Force max component initial, final = 0.596586 0.596586 Final line search alpha, max atom move = 1.59855e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015332 | 0.015332 | 0.015332 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001436 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7853 -515.84206 -515.84206 90.916884 1098.8778 81.377114 -907.5043 -515.84206 0 7861 -515.84865 -515.84865 103.80415 117.78212 98.361415 95.268899 -515.84865 0 Loop time of 0.0256228 on 1 procs for 8 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.842064374 -515.848653306 -515.848653306 Force two-norm initial, final = 1.20657 0.198964 Force max component initial, final = 0.868236 0.0930114 Final line search alpha, max atom move = 1.62256e-07 1.50917e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020209 | 0.020209 | 0.020209 | 0.0 | 78.87 Neigh | 0.0024831 | 0.0024831 | 0.0024831 | 0.0 | 9.69 Comm | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002058 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7861 -515.87596 -515.87596 60.929671 536.34659 -179.92658 -173.63101 -515.87596 0 7862 -515.87596 -515.87596 60.929671 536.34659 -179.92658 -173.63101 -515.87596 0 Loop time of 0.0195711 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.875962278 -515.875962278 -515.875962278 Force two-norm initial, final = 0.499273 0.499273 Force max component initial, final = 0.423733 0.423733 Final line search alpha, max atom move = 4.5013e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017288 | 0.017288 | 0.017288 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001704 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7862 -515.87869 -515.87869 88.134357 924.37161 -419.14227 -240.82627 -515.87869 0 7863 -515.87869 -515.87869 88.134357 924.37161 -419.14227 -240.82627 -515.87869 0 Loop time of 0.0190871 on 1 procs for 1 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.878691106 -515.878691106 -515.878691106 Force two-norm initial, final = 0.843701 0.843701 Force max component initial, final = 0.730286 0.730286 Final line search alpha, max atom move = 1.30589e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01677 | 0.01677 | 0.01677 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.00173 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7863 -515.85276 -515.85276 182.74198 1234.9451 -625.99439 -60.724759 -515.85276 0 7864 -515.85276 -515.85276 182.74198 1234.9451 -625.99439 -60.724759 -515.85276 0 Loop time of 0.018857 on 1 procs for 1 steps with 116 atoms 106.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.852762857 -515.852762857 -515.852762857 Force two-norm initial, final = 1.10522 1.10522 Force max component initial, final = 0.97565 0.97565 Final line search alpha, max atom move = 9.77476e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016628 | 0.016628 | 0.016628 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001681 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7864 -515.79639 -515.79639 347.48038 1443.7801 -804.57117 403.23227 -515.79639 0 7865 -515.79639 -515.79639 347.48038 1443.7801 -804.57117 403.23227 -515.79639 0 Loop time of 0.017303 on 1 procs for 1 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 = -515.796385249 -515.796385249 -515.796385249 Force two-norm initial, final = 1.35844 1.35844 Force max component initial, final = 1.14064 1.14064 Final line search alpha, max atom move = 4.18045e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01539 | 0.01539 | 0.01539 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.15 Other | | 0.00141 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7865 -515.7097 -515.7097 597.23737 1551.8165 -946.72735 1186.623 -515.7097 0 7872 -515.7144 -515.7144 146.30321 378.63235 -54.286175 114.56345 -515.7144 0 Loop time of 0.0217199 on 1 procs for 7 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 = -515.709695002 -515.714397333 -515.714397333 Force two-norm initial, final = 1.76387 0.326164 Force max component initial, final = 1.22599 0.299085 Final line search alpha, max atom move = 6.16858e-08 1.84493e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017734 | 0.017734 | 0.017734 | 0.0 | 81.65 Neigh | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 6.91 Comm | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.001754 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7872 -515.60672 -515.60672 470.44186 399.9347 -145.31456 1156.7054 -515.60672 0 7874 -515.60676 -515.60676 77.192045 49.727673 -318.30068 500.14914 -515.60676 0 Loop time of 0.0198338 on 1 procs for 2 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.606722936 -515.606755349 -515.606755349 Force two-norm initial, final = 1.02958 0.57631 Force max component initial, final = 0.914118 0.395273 Final line search alpha, max atom move = 2.4127e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016007 | 0.016007 | 0.016007 | 0.0 | 80.71 Neigh | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 7.79 Comm | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001616 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19523 ave 19523 max 19523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19523 Ave neighs/atom = 168.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7874 -515.47564 -515.47564 478.88725 -23.65062 -376.78862 1837.101 -515.47564 0 7893 -515.49899 -515.49899 161.50282 372.78703 16.739906 94.981539 -515.49899 0 Loop time of 0.037956 on 1 procs for 19 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 = -515.475640525 -515.498990563 -515.498990563 Force two-norm initial, final = 1.65403 0.338878 Force max component initial, final = 1.45215 0.294861 Final line search alpha, max atom move = 6.27063e-08 1.84897e-08 Iterations, force evaluations = 19 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028897 | 0.028897 | 0.028897 | 0.0 | 76.13 Neigh | 0.0048933 | 0.0048933 | 0.0048933 | 0.0 | 12.89 Comm | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.002792 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7893 -515.37118 -515.37118 540.00715 207.6001 -13.532152 1425.9535 -515.37118 0 7900 -515.3786 -515.3786 440.66943 651.24951 143.12116 527.63764 -515.3786 0 7903 -515.3802 -515.3802 180.05404 367.78125 -473.88893 646.26981 -515.3802 0 Loop time of 0.030941 on 1 procs for 10 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.371178928 -515.380196092 -515.380196092 Force two-norm initial, final = 1.2433 0.72034 Force max component initial, final = 1.12761 0.511091 Final line search alpha, max atom move = 1.87372e-08 9.57641e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023258 | 0.023258 | 0.023258 | 0.0 | 75.17 Neigh | 0.004209 | 0.004209 | 0.004209 | 0.0 | 13.60 Comm | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 3.57 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.05 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002322 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7903 -515.25056 -515.25056 540.69334 109.07613 -494.48387 2007.4878 -515.25056 0 7916 -515.26194 -515.26194 190.52888 59.728422 106.9449 404.91333 -515.26194 0 Loop time of 0.043545 on 1 procs for 13 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.250557471 -515.26193716 -515.26193716 Force two-norm initial, final = 1.72388 0.395356 Force max component initial, final = 1.58797 0.320218 Final line search alpha, max atom move = 5.9564e-08 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029829 | 0.029829 | 0.029829 | 0.0 | 68.50 Neigh | 0.0086832 | 0.0086832 | 0.0086832 | 0.0 | 19.94 Comm | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003373 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7916 -515.23174 -515.23174 281.34587 76.25204 3.3238766 764.46168 -515.23174 0 7917 -515.23174 -515.23174 281.34587 76.25204 3.3238766 764.46168 -515.23174 0 Loop time of 0.01706 on 1 procs for 1 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 = -515.231743512 -515.231743512 -515.231743512 Force two-norm initial, final = 0.667585 0.667585 Force max component initial, final = 0.604899 0.604899 Final line search alpha, max atom move = 1.57659e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014356 | 0.014356 | 0.014356 | 0.0 | 84.15 Neigh | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 4.54 Comm | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001379 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7917 -515.10044 -515.10044 629.23536 -243.44432 -3.0929605 2134.2434 -515.10044 0 7932 -515.124 -515.124 118.05588 421.24167 -38.548289 -28.525748 -515.124 0 Loop time of 0.040592 on 1 procs for 15 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 = -515.100437068 -515.124000463 -515.124000463 Force two-norm initial, final = 1.81936 0.395841 Force max component initial, final = 1.68877 0.333635 Final line search alpha, max atom move = 5.90922e-08 1.97152e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027412 | 0.027412 | 0.027412 | 0.0 | 67.53 Neigh | 0.0086257 | 0.0086257 | 0.0086257 | 0.0 | 21.25 Comm | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 4.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.09 Other | | 0.002839 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7932 -515.01392 -515.01392 417.95372 161.8801 -18.813119 1110.7942 -515.01392 0 7939 -515.0179 -515.0179 7.1615129 49.837 16.739324 -45.091785 -515.0179 0 Loop time of 0.029808 on 1 procs for 7 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 = -515.013916819 -515.017895622 -515.017895622 Force two-norm initial, final = 0.961056 0.143891 Force max component initial, final = 0.879489 0.0394708 Final line search alpha, max atom move = 4.76291e-07 1.87996e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020986 | 0.020986 | 0.020986 | 0.0 | 70.40 Neigh | 0.0056896 | 0.0056896 | 0.0056896 | 0.0 | 19.09 Comm | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.07 Other | | 0.002057 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7939 -514.91737 -514.91737 335.11334 -92.302825 58.106687 1039.5362 -514.91737 0 7946 -514.92091 -514.92091 59.06513 102.59016 124.8678 -50.262568 -514.92091 0 Loop time of 0.0316861 on 1 procs for 7 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 = -514.917366794 -514.920911321 -514.920911321 Force two-norm initial, final = 0.878233 0.254936 Force max component initial, final = 0.823314 0.0989227 Final line search alpha, max atom move = 1.05704e-07 1.04565e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0231 | 0.0231 | 0.0231 | 0.0 | 72.90 Neigh | 0.0048656 | 0.0048656 | 0.0048656 | 0.0 | 15.36 Comm | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002485 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7946 -514.83717 -514.83717 400.63021 103.57327 183.81695 914.50041 -514.83717 0 7954 -514.84195 -514.84195 249.06269 259.0451 276.24842 211.89455 -514.84195 0 Loop time of 0.029927 on 1 procs for 8 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 = -514.837166918 -514.841945539 -514.841945539 Force two-norm initial, final = 0.779278 0.483654 Force max component initial, final = 0.724493 0.218916 Final line search alpha, max atom move = 4.0102e-08 8.77898e-09 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021027 | 0.021027 | 0.021027 | 0.0 | 70.26 Neigh | 0.005585 | 0.005585 | 0.005585 | 0.0 | 18.66 Comm | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.07 Other | | 0.002146 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7954 -514.78161 -514.78161 557.31713 344.45273 342.44008 985.05859 -514.78161 0 7956 -514.78162 -514.78162 460.81867 265.17453 262.80667 854.47482 -514.78162 0 Loop time of 0.023684 on 1 procs for 2 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.781607365 -514.781619074 -514.781619074 Force two-norm initial, final = 0.894681 0.767409 Force max component initial, final = 0.780668 0.677195 Final line search alpha, max atom move = 1.40827e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01903 | 0.01903 | 0.01903 | 0.0 | 80.35 Neigh | 0.0018983 | 0.0018983 | 0.0018983 | 0.0 | 8.02 Comm | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.00198 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7956 -514.73752 -514.73752 700.83238 339.49738 318.09638 1444.9034 -514.73752 0 7959 -514.73762 -514.73762 123.00822 -65.561023 -81.69632 516.282 -514.73762 0 Loop time of 0.0313909 on 1 procs for 3 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.737517399 -514.737620181 -514.737620181 Force two-norm initial, final = 1.22247 0.470718 Force max component initial, final = 1.14516 0.409213 Final line search alpha, max atom move = 4.66101e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024327 | 0.024327 | 0.024327 | 0.0 | 77.50 Neigh | 0.0031869 | 0.0031869 | 0.0031869 | 0.0 | 10.15 Comm | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002792 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7959 -514.71194 -514.71194 269.69286 -18.780354 -50.35554 878.21447 -514.71194 0 7960 -514.71194 -514.71194 269.69286 -18.780354 -50.35554 878.21447 -514.71194 0 Loop time of 0.0171909 on 1 procs for 1 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.711940617 -514.711940617 -514.711940617 Force two-norm initial, final = 0.748716 0.748716 Force max component initial, final = 0.696264 0.696264 Final line search alpha, max atom move = 1.3697e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014499 | 0.014499 | 0.014499 | 0.0 | 84.34 Neigh | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 4.56 Comm | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001356 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7960 -514.70577 -514.70577 311.75454 4.0258484 -52.446279 983.68405 -514.70577 0 7972 -514.71416 -514.71416 119.78333 149.93056 130.61687 78.802574 -514.71416 0 Loop time of 0.0368199 on 1 procs for 12 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 = -514.705768432 -514.714161291 -514.714161291 Force two-norm initial, final = 0.832791 0.264095 Force max component initial, final = 0.779882 0.118901 Final line search alpha, max atom move = 1.43105e-07 1.70153e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028306 | 0.028306 | 0.028306 | 0.0 | 76.88 Neigh | 0.0043011 | 0.0043011 | 0.0043011 | 0.0 | 11.68 Comm | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.00291 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7972 -514.72715 -514.72715 52.142425 147.35813 91.524499 -82.455352 -514.72715 0 7973 -514.72715 -514.72715 52.142425 147.35813 91.524499 -82.455352 -514.72715 0 Loop time of 0.0237601 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.727154631 -514.727154631 -514.727154631 Force two-norm initial, final = 0.23855 0.23855 Force max component initial, final = 0.116855 0.116855 Final line search alpha, max atom move = 1.63224e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020754 | 0.020754 | 0.020754 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.002291 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7973 -514.75831 -514.75831 -123.91733 113.43466 21.571241 -506.75788 -514.75831 0 7975 -514.75836 -514.75836 133.77707 144.72486 125.56074 131.0456 -514.75836 0 Loop time of 0.0183721 on 1 procs for 2 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.758312159 -514.758355723 -514.758355723 Force two-norm initial, final = 0.452296 0.261503 Force max component initial, final = 0.401858 0.114744 Final line search alpha, max atom move = 1.33684e-07 1.53395e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0152 | 0.0152 | 0.0152 | 0.0 | 82.74 Neigh | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 6.15 Comm | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.001464 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7975 -514.80642 -514.80642 -138.37502 79.374426 36.919999 -531.41948 -514.80642 0 7977 -514.8065 -514.8065 203.93051 169.67357 167.07132 275.04663 -514.8065 0 Loop time of 0.02301 on 1 procs for 2 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.806420326 -514.806503689 -514.806503689 Force two-norm initial, final = 0.518624 0.410957 Force max component initial, final = 0.421351 0.218091 Final line search alpha, max atom move = 5.52948e-08 1.20593e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019425 | 0.019425 | 0.019425 | 0.0 | 84.42 Neigh | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 3.33 Comm | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.11 Other | | 0.002103 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7977 -514.86927 -514.86927 -136.1343 100.49143 73.433911 -582.32825 -514.86927 0 7984 -514.87808 -514.87808 -2.7706536 144.45238 3.1678267 -155.93217 -514.87808 0 Loop time of 0.031117 on 1 procs for 7 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.869274314 -514.878083761 -514.878083761 Force two-norm initial, final = 0.680097 0.245073 Force max component initial, final = 0.461624 0.123596 Final line search alpha, max atom move = 1.54321e-07 1.90735e-08 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023562 | 0.023562 | 0.023562 | 0.0 | 75.72 Neigh | 0.0041192 | 0.0041192 | 0.0041192 | 0.0 | 13.24 Comm | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.10 Other | | 0.002362 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7984 -514.96015 -514.96015 -369.71523 168.69853 -76.780987 -1201.0632 -514.96015 0 7986 -514.96042 -514.96042 274.52304 391.53433 306.71656 125.31823 -514.96042 0 Loop time of 0.0194221 on 1 procs for 2 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.960149009 -514.960419282 -514.960419282 Force two-norm initial, final = 1.01121 0.510627 Force max component initial, final = 0.951858 0.310163 Final line search alpha, max atom move = 2.79941e-08 8.68274e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016474 | 0.016474 | 0.016474 | 0.0 | 84.82 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 3.97 Comm | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001591 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7986 -515.04958 -515.04958 -69.814822 527.13713 245.16904 -981.75064 -515.04958 0 7992 -515.06255 -515.06255 -16.784142 132.77535 -190.73233 7.6045607 -515.06255 0 Loop time of 0.0268168 on 1 procs for 6 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.049575034 -515.062548832 -515.062548832 Force two-norm initial, final = 1.06574 0.306182 Force max component initial, final = 0.777761 0.151055 Final line search alpha, max atom move = 7.49259e-08 1.13179e-08 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022916 | 0.022916 | 0.022916 | 0.0 | 85.45 Neigh | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 2.86 Comm | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.11 Other | | 0.002327 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7992 -515.16356 -515.16356 -355.53181 375.66252 -228.03155 -1214.2264 -515.16356 0 7994 -515.16389 -515.16389 359.89249 458.67398 308.91248 312.09101 -515.16389 0 Loop time of 0.024719 on 1 procs for 2 steps with 116 atoms 113.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.163557414 -515.163888813 -515.163888813 Force two-norm initial, final = 1.11796 0.67672 Force max component initial, final = 0.961709 0.363083 Final line search alpha, max atom move = 2.05171e-08 7.44943e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02054 | 0.02054 | 0.02054 | 0.0 | 83.09 Neigh | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 4.98 Comm | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.09 Other | | 0.002178 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7994 -515.26188 -515.26188 26.397337 694.57287 289.7261 -905.10696 -515.26188 0 8000 -515.28859 -515.28859 83.199664 322.87869 -745.75799 672.47829 -515.28859 0 8008 -515.29831 -515.29831 218.12408 663.53636 -234.95363 225.78951 -515.29831 0 Loop time of 0.031527 on 1 procs for 14 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.261884662 -515.298313211 -515.298313211 Force two-norm initial, final = 1.18369 0.61818 Force max component initial, final = 0.716581 0.52503 Final line search alpha, max atom move = 1.95581e-08 1.02686e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024983 | 0.024983 | 0.024983 | 0.0 | 79.24 Neigh | 0.0031164 | 0.0031164 | 0.0031164 | 0.0 | 9.88 Comm | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 3.15 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002388 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19475 ave 19475 max 19475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19475 Ave neighs/atom = 167.888 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8008 -515.41665 -515.41665 -211.57544 851.15036 -229.63701 -1256.2397 -515.41665 0 8010 -515.41718 -515.41718 263.55558 301.14179 141.83903 347.68592 -515.41718 0 Loop time of 0.0183311 on 1 procs for 2 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.416647458 -515.417181374 -515.417181374 Force two-norm initial, final = 1.27555 0.544066 Force max component initial, final = 0.993979 0.275176 Final line search alpha, max atom move = 2.70073e-08 7.43174e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015623 | 0.015623 | 0.015623 | 0.0 | 85.23 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 4.23 Comm | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.05 Other | | 0.001396 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8010 -515.52482 -515.52482 -180.41769 366.97584 153.27858 -1061.5075 -515.52482 0 8021 -515.55069 -515.55069 351.92578 411.77071 671.8137 -27.807074 -515.55069 0 Loop time of 0.033123 on 1 procs for 11 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 = -515.524824838 -515.550694113 -515.550694113 Force two-norm initial, final = 1.14026 0.681297 Force max component initial, final = 0.839666 0.531242 Final line search alpha, max atom move = 1.79518e-08 9.53674e-09 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026319 | 0.026319 | 0.026319 | 0.0 | 79.46 Neigh | 0.0029662 | 0.0029662 | 0.0029662 | 0.0 | 8.95 Comm | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.002749 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8021 -515.66942 -515.66942 -154.80636 371.94209 712.40428 -1548.7654 -515.66942 0 8023 -515.66994 -515.66994 167.87224 123.27629 187.22899 193.11144 -515.66994 0 Loop time of 0.0179479 on 1 procs for 2 steps with 116 atoms 111.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.66941896 -515.66993934 -515.66993934 Force two-norm initial, final = 1.41406 0.389186 Force max component initial, final = 1.22429 0.152723 Final line search alpha, max atom move = 5.1711e-08 7.89744e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015226 | 0.015226 | 0.015226 | 0.0 | 84.83 Neigh | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 4.30 Comm | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001378 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8023 -515.76873 -515.76873 -285.77677 -21.356774 252.97577 -1088.9493 -515.76873 0 8036 -515.78997 -515.78997 154.37671 718.47188 -180.44594 -74.895829 -515.78997 0 Loop time of 0.036335 on 1 procs for 13 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 = -515.768725284 -515.789974201 -515.789974201 Force two-norm initial, final = 1.04818 0.707729 Force max component initial, final = 0.860645 0.567686 Final line search alpha, max atom move = 1.51562e-08 8.60395e-09 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028445 | 0.028445 | 0.028445 | 0.0 | 78.29 Neigh | 0.0037272 | 0.0037272 | 0.0037272 | 0.0 | 10.26 Comm | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002902 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8036 -515.88233 -515.88233 -228.98588 510.89274 -31.609896 -1166.2405 -515.88233 0 8038 -515.88254 -515.88254 247.47131 313.18446 195.89966 233.32982 -515.88254 0 Loop time of 0.0265441 on 1 procs for 2 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 = -515.882331676 -515.882541863 -515.882541863 Force two-norm initial, final = 1.05237 0.463352 Force max component initial, final = 0.92128 0.247283 Final line search alpha, max atom move = 3.00198e-08 7.42338e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022094 | 0.022094 | 0.022094 | 0.0 | 83.24 Neigh | 0.001157 | 0.001157 | 0.001157 | 0.0 | 4.36 Comm | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002475 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8038 -515.94384 -515.94384 -25.203301 20.54462 385.46118 -481.61571 -515.94384 0 8064 -515.97225 -515.97225 194.61719 668.63188 -139.32111 54.540802 -515.97225 0 Loop time of 0.0499239 on 1 procs for 26 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 = -515.943844082 -515.972248448 -515.972248448 Force two-norm initial, final = 0.608954 0.594653 Force max component initial, final = 0.380351 0.527997 Final line search alpha, max atom move = 2.2871e-08 1.20758e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037318 | 0.037318 | 0.037318 | 0.0 | 74.75 Neigh | 0.0069366 | 0.0069366 | 0.0069366 | 0.0 | 13.89 Comm | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.07 Other | | 0.003888 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8064 -516.00683 -516.00683 57.016976 285.91941 152.7691 -267.63759 -516.00683 0 8065 -516.00683 -516.00683 57.016976 285.91941 152.7691 -267.63759 -516.00683 0 Loop time of 0.0248489 on 1 procs for 1 steps with 116 atoms 112.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.006827437 -516.006827437 -516.006827437 Force two-norm initial, final = 0.414895 0.414895 Force max component initial, final = 0.225732 0.225732 Final line search alpha, max atom move = 4.2248e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020602 | 0.020602 | 0.020602 | 0.0 | 82.91 Neigh | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 4.74 Comm | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.12 Other | | 0.002264 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8065 -516.0057 -516.0057 23.602747 -176.65631 492.89775 -245.4332 -516.0057 0 8071 -516.00892 -516.00892 13.766993 23.900093 -51.161112 68.561997 -516.00892 0 Loop time of 0.025351 on 1 procs for 6 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 = -516.00569935 -516.008921405 -516.008921405 Force two-norm initial, final = 0.519477 0.176704 Force max component initial, final = 0.389141 0.0541366 Final line search alpha, max atom move = 2.19908e-07 1.1905e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020972 | 0.020972 | 0.020972 | 0.0 | 82.73 Neigh | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 6.00 Comm | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002074 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8071 -515.97689 -515.97689 80.362895 -478.21029 340.7912 378.50777 -515.97689 0 8081 -515.9805 -515.9805 58.700706 120.85466 35.157602 20.08986 -515.9805 0 Loop time of 0.026947 on 1 procs for 10 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 = -515.976893081 -515.980504254 -515.980504254 Force two-norm initial, final = 0.59125 0.169391 Force max component initial, final = 0.377545 0.095443 Final line search alpha, max atom move = 2.22496e-07 2.12357e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021919 | 0.021919 | 0.021919 | 0.0 | 81.34 Neigh | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 7.42 Comm | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.13 Other | | 0.002112 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8081 -515.92709 -515.92709 223.63234 -318.84262 445.35391 544.38574 -515.92709 0 8097 -515.92959 -515.92959 97.272792 51.637548 71.276726 168.9041 -515.92959 0 Loop time of 0.035182 on 1 procs for 16 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 = -515.927094152 -515.92958776 -515.92958776 Force two-norm initial, final = 0.654389 0.186608 Force max component initial, final = 0.429797 0.133346 Final line search alpha, max atom move = 1.89743e-07 2.53015e-08 Iterations, force evaluations = 16 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026826 | 0.026826 | 0.026826 | 0.0 | 76.25 Neigh | 0.0045779 | 0.0045779 | 0.0045779 | 0.0 | 13.01 Comm | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.11 Other | | 0.002532 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8097 -515.86547 -515.86547 348.35861 -257.35055 471.80192 830.62446 -515.86547 0 8100 -515.86564 -515.86564 92.468835 299.63465 77.265474 -99.493613 -515.86564 0 8105 -515.86735 -515.86735 64.544027 -11.326793 152.93334 52.025531 -515.86735 0 Loop time of 0.024128 on 1 procs for 8 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 = -515.865465914 -515.86734972 -515.86734972 Force two-norm initial, final = 0.819549 0.156515 Force max component initial, final = 0.65584 0.120764 Final line search alpha, max atom move = 3.16209e-07 3.81868e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018479 | 0.018479 | 0.018479 | 0.0 | 76.59 Neigh | 0.0030751 | 0.0030751 | 0.0030751 | 0.0 | 12.75 Comm | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 3.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.11 Other | | 0.001729 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8105 -515.803 -515.803 362.2433 -185.8191 508.91634 763.63266 -515.803 0 8106 -515.803 -515.803 362.2433 -185.8191 508.91634 763.63266 -515.803 0 Loop time of 0.019742 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.802995274 -515.802995274 -515.802995274 Force two-norm initial, final = 0.763019 0.763019 Force max component initial, final = 0.603055 0.603055 Final line search alpha, max atom move = 1.5814e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016433 | 0.016433 | 0.016433 | 0.0 | 83.24 Neigh | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 5.26 Comm | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001637 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8106 -515.74314 -515.74314 653.87006 -302.94668 809.46103 1455.0958 -515.74314 0 8114 -515.74769 -515.74769 63.906936 99.059335 70.767221 21.894253 -515.74769 0 Loop time of 0.0253921 on 1 procs for 8 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.743143663 -515.747688927 -515.747688927 Force two-norm initial, final = 1.38112 0.217365 Force max component initial, final = 1.14912 0.0782786 Final line search alpha, max atom move = 1.3486e-07 1.05567e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020175 | 0.020175 | 0.020175 | 0.0 | 79.45 Neigh | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 9.66 Comm | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.11 Other | | 0.001913 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8114 -515.70149 -515.70149 303.96295 13.87205 282.21291 615.8039 -515.70149 0 8115 -515.70149 -515.70149 303.96295 13.87205 282.21291 615.8039 -515.70149 0 Loop time of 0.0165539 on 1 procs for 1 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 = -515.701489411 -515.701489411 -515.701489411 Force two-norm initial, final = 0.564919 0.564919 Force max component initial, final = 0.486506 0.486506 Final line search alpha, max atom move = 1.96025e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013867 | 0.013867 | 0.013867 | 0.0 | 83.77 Neigh | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 4.94 Comm | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.11 Other | | 0.001335 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8115 -515.66679 -515.66679 486.11817 -62.19792 423.89475 1096.6577 -515.66679 0 8116 -515.66679 -515.66679 486.11817 -62.19792 423.89475 1096.6577 -515.66679 0 Loop time of 0.017863 on 1 procs for 1 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.666793368 -515.666793368 -515.666793368 Force two-norm initial, final = 0.95788 0.95788 Force max component initial, final = 0.866397 0.866397 Final line search alpha, max atom move = 1.10074e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015159 | 0.015159 | 0.015159 | 0.0 | 84.86 Neigh | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 4.28 Comm | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001379 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8116 -515.64552 -515.64552 610.22448 -101.9133 492.02376 1440.563 -515.64552 0 8137 -515.65327 -515.65327 0.66055155 150.31909 -32.280372 -116.05706 -515.65327 0 Loop time of 0.0445769 on 1 procs for 21 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 = -515.645521081 -515.653273943 -515.653273943 Force two-norm initial, final = 1.23545 0.179643 Force max component initial, final = 1.13809 0.118832 Final line search alpha, max atom move = 3.21015e-07 3.8147e-08 Iterations, force evaluations = 21 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034819 | 0.034819 | 0.034819 | 0.0 | 78.11 Neigh | 0.0047235 | 0.0047235 | 0.0047235 | 0.0 | 10.60 Comm | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.003531 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8137 -515.64737 -515.64737 83.120001 171.14977 -32.26445 110.47468 -515.64737 0 8138 -515.64737 -515.64737 83.120001 171.14977 -32.26445 110.47468 -515.64737 0 Loop time of 0.0182149 on 1 procs for 1 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.647374581 -515.647374581 -515.647374581 Force two-norm initial, final = 0.19245 0.19245 Force max component initial, final = 0.135275 0.135275 Final line search alpha, max atom move = 2.81996e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015974 | 0.015974 | 0.015974 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001696 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8138 -515.65521 -515.65521 109.26121 240.10194 -101.11957 188.80126 -515.65521 0 8139 -515.65521 -515.65521 109.26121 240.10194 -101.11957 188.80126 -515.65521 0 Loop time of 0.0183389 on 1 procs for 1 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.655214249 -515.655214249 -515.655214249 Force two-norm initial, final = 0.271002 0.271002 Force max component initial, final = 0.189774 0.189774 Final line search alpha, max atom move = 1.00506e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015982 | 0.015982 | 0.015982 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001742 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8139 -515.67627 -515.67627 69.057817 331.04103 -240.62965 116.76206 -515.67627 0 8140 -515.67627 -515.67627 69.057817 331.04103 -240.62965 116.76206 -515.67627 0 Loop time of 0.020874 on 1 procs for 1 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 = -515.676274468 -515.676274468 -515.676274468 Force two-norm initial, final = 0.354518 0.354518 Force max component initial, final = 0.261651 0.261651 Final line search alpha, max atom move = 7.28966e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018229 | 0.018229 | 0.018229 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.12 Other | | 0.002014 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8140 -515.70909 -515.70909 -42.311684 420.6151 -448.35266 -99.197492 -515.70909 0 8142 -515.70939 -515.70939 83.672829 38.141697 109.10369 103.7731 -515.70939 0 Loop time of 0.0189199 on 1 procs for 2 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 = -515.709088004 -515.709391843 -515.709391843 Force two-norm initial, final = 0.529372 0.22753 Force max component initial, final = 0.354373 0.0862496 Final line search alpha, max atom move = 1.20313e-07 1.03769e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015667 | 0.015667 | 0.015667 | 0.0 | 82.81 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 5.64 Comm | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.13 Other | | 0.001589 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8142 -515.75142 -515.75142 -84.991785 133.33396 -160.06368 -228.24563 -515.75142 0 8151 -515.75447 -515.75447 168.74897 208.36641 198.95666 98.923834 -515.75447 0 Loop time of 0.0283411 on 1 procs for 9 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.751422037 -515.754468552 -515.754468552 Force two-norm initial, final = 0.398931 0.25731 Force max component initial, final = 0.18039 0.164649 Final line search alpha, max atom move = 1.29328e-07 2.12938e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02354 | 0.02354 | 0.02354 | 0.0 | 83.06 Neigh | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 5.53 Comm | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.11 Other | | 0.00234 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8151 -515.8037 -515.8037 -17.854183 383.26129 -128.71157 -308.11227 -515.8037 0 8159 -515.80516 -515.80516 31.842531 -29.975402 15.056032 110.44696 -515.80516 0 Loop time of 0.0238612 on 1 procs for 8 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 = -515.803700869 -515.805161282 -515.805161282 Force two-norm initial, final = 0.437194 0.11601 Force max component initial, final = 0.302845 0.0872823 Final line search alpha, max atom move = 9.19782e-07 8.02807e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018749 | 0.018749 | 0.018749 | 0.0 | 78.57 Neigh | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 9.79 Comm | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.09 Other | | 0.00191 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8159 -515.85382 -515.85382 -121.72042 270.3955 -342.64579 -292.91097 -515.85382 0 8161 -515.85403 -515.85403 136.77925 197.98148 80.650568 131.70571 -515.85403 0 Loop time of 0.0163651 on 1 procs for 2 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 = -515.853815453 -515.854030215 -515.854030215 Force two-norm initial, final = 0.433419 0.233854 Force max component initial, final = 0.27073 0.156388 Final line search alpha, max atom move = 1.81529e-07 2.8389e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013789 | 0.013789 | 0.013789 | 0.0 | 84.26 Neigh | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 4.68 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.10 Other | | 0.001264 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8161 -515.89139 -515.89139 45.359668 586.64427 -263.24332 -187.32195 -515.89139 0 8169 -515.89339 -515.89339 76.35004 99.171367 99.354728 30.524026 -515.89339 0 Loop time of 0.0240049 on 1 procs for 8 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 = -515.891391377 -515.893387838 -515.893387838 Force two-norm initial, final = 0.571179 0.146948 Force max component initial, final = 0.463448 0.0785001 Final line search alpha, max atom move = 5.06415e-07 3.97537e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018321 | 0.018321 | 0.018321 | 0.0 | 76.32 Neigh | 0.0031168 | 0.0031168 | 0.0031168 | 0.0 | 12.98 Comm | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.07 Other | | 0.001744 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8169 -515.91188 -515.91188 54.07493 537.66182 -227.12484 -148.31219 -515.91188 0 8170 -515.91188 -515.91188 54.07493 537.66182 -227.12484 -148.31219 -515.91188 0 Loop time of 0.0157959 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.911876879 -515.911876879 -515.911876879 Force two-norm initial, final = 0.488342 0.488342 Force max component initial, final = 0.424726 0.424726 Final line search alpha, max atom move = 4.49077e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014079 | 0.014079 | 0.014079 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.001288 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8170 -515.90355 -515.90355 102.54597 936.51132 -510.58808 -118.28534 -515.90355 0 8171 -515.90355 -515.90355 102.54597 936.51132 -510.58808 -118.28534 -515.90355 0 Loop time of 0.0168111 on 1 procs for 1 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 = -515.903553536 -515.903553536 -515.903553536 Force two-norm initial, final = 0.854138 0.854138 Force max component initial, final = 0.739797 0.739797 Final line search alpha, max atom move = 1.2891e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014988 | 0.014988 | 0.014988 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.07 Other | | 0.001366 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8171 -515.8648 -515.8648 226.18733 1259.1219 -753.20046 172.64052 -515.8648 0 8172 -515.8648 -515.8648 226.18733 1259.1219 -753.20046 172.64052 -515.8648 0 Loop time of 0.0202711 on 1 procs for 1 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 = -515.864799696 -515.864799696 -515.864799696 Force two-norm initial, final = 1.17414 1.17414 Force max component initial, final = 0.994644 0.994644 Final line search alpha, max atom move = 4.79405e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017853 | 0.017853 | 0.017853 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001826 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8172 -515.79439 -515.79439 432.35209 1488.2281 -956.32755 765.15572 -515.79439 0 8178 -515.79696 -515.79696 463.09398 117.99293 456.57063 814.71837 -515.79696 0 Loop time of 0.0282221 on 1 procs for 6 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 = -515.794394882 -515.796963987 -515.796963987 Force two-norm initial, final = 1.55136 0.745611 Force max component initial, final = 1.17563 0.643598 Final line search alpha, max atom move = 1.48179e-08 9.53674e-09 Iterations, force evaluations = 6 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022717 | 0.022717 | 0.022717 | 0.0 | 80.49 Neigh | 0.0022998 | 0.0022998 | 0.0022998 | 0.0 | 8.15 Comm | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.002282 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8178 -515.69991 -515.69991 754.54165 254.42818 307.16614 1702.0306 -515.69991 0 8185 -515.70308 -515.70308 149.26402 170.34563 57.043916 220.40252 -515.70308 0 Loop time of 0.027132 on 1 procs for 7 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.699914039 -515.703079646 -515.703079646 Force two-norm initial, final = 1.41456 0.260099 Force max component initial, final = 1.34452 0.174095 Final line search alpha, max atom move = 1.78115e-07 3.10089e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020814 | 0.020814 | 0.020814 | 0.0 | 76.72 Neigh | 0.0030506 | 0.0030506 | 0.0030506 | 0.0 | 11.24 Comm | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002272 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8185 -515.58702 -515.58702 506.2698 211.46555 -41.041144 1348.385 -515.58702 0 8194 -515.59319 -515.59319 701.23437 867.12102 221.13575 1015.4463 -515.59319 0 Loop time of 0.037128 on 1 procs for 9 steps with 116 atoms 107.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.587022551 -515.593187148 -515.593187148 Force two-norm initial, final = 1.12623 1.07491 Force max component initial, final = 1.06562 0.802318 Final line search alpha, max atom move = 5.99478e-09 4.80972e-09 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026113 | 0.026113 | 0.026113 | 0.0 | 70.33 Neigh | 0.0066438 | 0.0066438 | 0.0066438 | 0.0 | 17.89 Comm | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.13 Other | | 0.002927 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8194 -515.46357 -515.46357 1102.0964 808.54636 163.57365 2334.1691 -515.46357 0 8200 -515.47073 -515.47073 28.076817 74.881585 46.568091 -37.219225 -515.47073 0 8212 -515.4768 -515.4768 427.56111 753.05558 -66.527744 596.15548 -515.4768 0 Loop time of 0.0405269 on 1 procs for 18 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 = -515.463566685 -515.47680212 -515.47680212 Force two-norm initial, final = 2.01195 0.764505 Force max component initial, final = 1.84467 0.595567 Final line search alpha, max atom move = 2.0151e-08 1.20012e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027952 | 0.027952 | 0.027952 | 0.0 | 68.97 Neigh | 0.008168 | 0.008168 | 0.008168 | 0.0 | 20.15 Comm | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 3.68 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.10 Other | | 0.002863 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8212 -515.34799 -515.34799 799.22572 580.08444 -104.86991 1922.4626 -515.34799 0 8222 -515.35416 -515.35416 166.84363 -8.4742018 213.24142 295.76368 -515.35416 0 Loop time of 0.0347331 on 1 procs for 10 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.347992165 -515.354160293 -515.354160293 Force two-norm initial, final = 1.64094 0.316593 Force max component initial, final = 1.5202 0.233861 Final line search alpha, max atom move = 8.15591e-08 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023942 | 0.023942 | 0.023942 | 0.0 | 68.93 Neigh | 0.0067518 | 0.0067518 | 0.0067518 | 0.0 | 19.44 Comm | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 3.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.10 Other | | 0.00265 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8222 -515.22304 -515.22304 521.6469 -277.58738 188.57742 1653.9507 -515.22304 0 8233 -515.233 -515.233 752.96058 655.42245 553.97725 1049.482 -515.233 0 Loop time of 0.035691 on 1 procs for 11 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.22304293 -515.232995129 -515.232995129 Force two-norm initial, final = 1.42513 1.08682 Force max component initial, final = 1.30847 0.83002 Final line search alpha, max atom move = 5.74489e-09 4.76837e-09 Iterations, force evaluations = 11 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02502 | 0.02502 | 0.02502 | 0.0 | 70.10 Neigh | 0.0067127 | 0.0067127 | 0.0067127 | 0.0 | 18.81 Comm | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.08 Other | | 0.002614 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8233 -515.20792 -515.20792 823.05954 666.57367 462.7931 1339.8118 -515.20792 0 8235 -515.20796 -515.20796 504.83926 378.68614 206.50087 929.33076 -515.20796 0 Loop time of 0.019357 on 1 procs for 2 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.207924461 -515.207959898 -515.207959898 Force two-norm initial, final = 1.26011 0.842305 Force max component initial, final = 1.05994 0.735262 Final line search alpha, max atom move = 1.29705e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015675 | 0.015675 | 0.015675 | 0.0 | 80.98 Neigh | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 7.96 Comm | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001518 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8235 -515.07643 -515.07643 846.26361 51.060474 204.726 2283.0044 -515.07643 0 8247 -515.09104 -515.09104 185.30124 206.97911 197.0708 151.8538 -515.09104 0 Loop time of 0.0347168 on 1 procs for 12 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.076430327 -515.09104196 -515.09104196 Force two-norm initial, final = 1.91153 0.363291 Force max component initial, final = 1.80643 0.163886 Final line search alpha, max atom move = 6.5992e-08 1.08152e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023245 | 0.023245 | 0.023245 | 0.0 | 66.96 Neigh | 0.0078468 | 0.0078468 | 0.0078468 | 0.0 | 22.60 Comm | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002289 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8247 -514.9701 -514.9701 520.45669 -75.743449 227.30946 1409.8041 -514.9701 0 8259 -514.98379 -514.98379 238.30132 189.38378 204.95767 320.5625 -514.98379 0 Loop time of 0.0342681 on 1 procs for 12 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.970097408 -514.983785626 -514.983785626 Force two-norm initial, final = 1.27252 0.436318 Force max component initial, final = 1.11609 0.253766 Final line search alpha, max atom move = 4.32608e-08 1.09781e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024642 | 0.024642 | 0.024642 | 0.0 | 71.91 Neigh | 0.0059586 | 0.0059586 | 0.0059586 | 0.0 | 17.39 Comm | 0.001265 | 0.001265 | 0.001265 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.002377 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8259 -514.87696 -514.87696 590.25242 37.471164 259.97621 1473.3099 -514.87696 0 8286 -514.8965 -514.8965 93.129559 18.666633 -5.8164557 266.5385 -514.8965 0 Loop time of 0.0627711 on 1 procs for 27 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.87696491 -514.896504653 -514.896504653 Force two-norm initial, final = 1.31095 0.2522 Force max component initial, final = 1.16672 0.211106 Final line search alpha, max atom move = 1.807e-07 3.8147e-08 Iterations, force evaluations = 27 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041506 | 0.041506 | 0.041506 | 0.0 | 66.12 Neigh | 0.014322 | 0.014322 | 0.014322 | 0.0 | 22.82 Comm | 0.0023746 | 0.0023746 | 0.0023746 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.09 Other | | 0.004514 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8286 -514.81249 -514.81249 450.1378 36.836996 66.503421 1247.073 -514.81249 0 8300 -514.82056 -514.82056 -80.478881 65.439128 -92.351954 -214.52382 -514.82056 0 Loop time of 0.0390611 on 1 procs for 14 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.812487095 -514.820560696 -514.820560696 Force two-norm initial, final = 1.03244 0.280288 Force max component initial, final = 0.98806 0.16997 Final line search alpha, max atom move = 1.26638e-07 2.15246e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026596 | 0.026596 | 0.026596 | 0.0 | 68.09 Neigh | 0.0083795 | 0.0083795 | 0.0083795 | 0.0 | 21.45 Comm | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.11 Other | | 0.00261 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8300 -514.75813 -514.75813 239.02449 158.79121 -21.888945 580.1712 -514.75813 0 8301 -514.75813 -514.75813 239.02449 158.79121 -21.888945 580.1712 -514.75813 0 Loop time of 0.015995 on 1 procs for 1 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 = -514.758134123 -514.758134123 -514.758134123 Force two-norm initial, final = 0.521151 0.521151 Force max component initial, final = 0.459896 0.459896 Final line search alpha, max atom move = 4.14735e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013524 | 0.013524 | 0.013524 | 0.0 | 84.55 Neigh | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 4.72 Comm | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.07 Other | | 0.001222 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8301 -514.71255 -514.71255 485.26523 239.21211 33.991074 1182.5925 -514.71255 0 8308 -514.7181 -514.7181 47.323891 217.17512 121.23867 -196.44212 -514.7181 0 Loop time of 0.0292931 on 1 procs for 7 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.712554661 -514.718104831 -514.718104831 Force two-norm initial, final = 1.01215 0.386823 Force max component initial, final = 0.937429 0.172231 Final line search alpha, max atom move = 5.56021e-08 9.57639e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022008 | 0.022008 | 0.022008 | 0.0 | 75.13 Neigh | 0.003942 | 0.003942 | 0.003942 | 0.0 | 13.46 Comm | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.08 Other | | 0.002303 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8308 -514.695 -514.695 189.65526 275.09652 151.0323 142.83695 -514.695 0 8309 -514.695 -514.695 189.65526 275.09652 151.0323 142.83695 -514.695 0 Loop time of 0.020767 on 1 procs for 1 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 = -514.695001227 -514.695001227 -514.695001227 Force two-norm initial, final = 0.369381 0.369381 Force max component initial, final = 0.218173 0.218173 Final line search alpha, max atom move = 8.74235e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01819 | 0.01819 | 0.01819 | 0.0 | 87.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.07 Other | | 0.001973 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8309 -514.68981 -514.68981 225.94504 299.62639 146.73937 231.46936 -514.68981 0 8310 -514.68981 -514.68981 225.94504 299.62639 146.73937 231.46936 -514.68981 0 Loop time of 0.024435 on 1 procs for 1 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 = -514.68980941 -514.68980941 -514.68980941 Force two-norm initial, final = 0.402618 0.402618 Force max component initial, final = 0.237628 0.237628 Final line search alpha, max atom move = 4.01332e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021333 | 0.021333 | 0.021333 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002362 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8310 -514.70283 -514.70283 151.79835 292.60957 107.20425 55.581226 -514.70283 0 8311 -514.70283 -514.70283 151.79835 292.60957 107.20425 55.581226 -514.70283 0 Loop time of 0.0204279 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.7028272 -514.7028272 -514.7028272 Force two-norm initial, final = 0.362835 0.362835 Force max component initial, final = 0.232063 0.232063 Final line search alpha, max atom move = 8.21911e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017826 | 0.017826 | 0.017826 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001965 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8311 -514.73342 -514.73342 -32.491751 247.77692 36.570223 -381.8224 -514.73342 0 8312 -514.73342 -514.73342 -32.491751 247.77692 36.570223 -381.8224 -514.73342 0 Loop time of 0.0199311 on 1 procs for 1 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 = -514.73342201 -514.73342201 -514.73342201 Force two-norm initial, final = 0.492592 0.492592 Force max component initial, final = 0.302815 0.302815 Final line search alpha, max atom move = 3.14936e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016962 | 0.016962 | 0.016962 | 0.0 | 85.10 Neigh | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 4.23 Comm | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.12 Other | | 0.001536 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8312 -514.78021 -514.78021 -316.02583 164.91112 -55.625127 -1057.3635 -514.78021 0 8315 -514.78054 -514.78054 182.44474 124.59813 119.48169 303.2544 -514.78054 0 Loop time of 0.0471771 on 1 procs for 3 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 = -514.780209791 -514.780536541 -514.780536541 Force two-norm initial, final = 0.9745 0.546387 Force max component initial, final = 0.838573 0.240542 Final line search alpha, max atom move = 3.96469e-08 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043268 | 0.043268 | 0.043268 | 0.0 | 91.71 Neigh | 0.001642 | 0.001642 | 0.001642 | 0.0 | 3.48 Comm | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.04 Other | | 0.001589 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8315 -514.84163 -514.84163 -169.50813 36.909619 18.74321 -564.17722 -514.84163 0 8325 -514.8576 -514.8576 157.50902 272.66169 88.881993 110.98337 -514.8576 0 Loop time of 0.040498 on 1 procs for 10 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 = -514.841630822 -514.857604927 -514.857604927 Force two-norm initial, final = 0.810277 0.272426 Force max component initial, final = 0.447306 0.216113 Final line search alpha, max atom move = 8.57327e-08 1.85279e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035138 | 0.035138 | 0.035138 | 0.0 | 86.76 Neigh | 0.0023949 | 0.0023949 | 0.0023949 | 0.0 | 5.91 Comm | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 2.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Other | | 0.00205 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8325 -514.94069 -514.94069 -227.02457 288.62035 -4.7563454 -964.9377 -514.94069 0 8327 -514.94082 -514.94082 237.80079 284.94573 213.38273 215.07391 -514.94082 0 Loop time of 0.0207112 on 1 procs for 2 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 = -514.940689136 -514.940817361 -514.940817361 Force two-norm initial, final = 0.856262 0.451244 Force max component initial, final = 0.7647 0.225729 Final line search alpha, max atom move = 3.35564e-08 7.57466e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017527 | 0.017527 | 0.017527 | 0.0 | 84.63 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 3.67 Comm | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001798 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8327 -515.03113 -515.03113 -122.79984 418.1209 134.85896 -921.37937 -515.03113 0 8333 -515.04235 -515.04235 38.54743 259.22452 -108.64787 -34.934364 -515.04235 0 Loop time of 0.0219429 on 1 procs for 6 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.031127849 -515.042354759 -515.042354759 Force two-norm initial, final = 0.998532 0.315987 Force max component initial, final = 0.729984 0.205314 Final line search alpha, max atom move = 7.13659e-08 1.46524e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018837 | 0.018837 | 0.018837 | 0.0 | 85.85 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 3.56 Comm | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001688 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8333 -515.14382 -515.14382 -315.33752 498.58855 -165.30353 -1279.2976 -515.14382 0 8335 -515.14425 -515.14425 356.84272 421.15122 286.04098 363.33597 -515.14425 0 Loop time of 0.0203149 on 1 procs for 2 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 = -515.143815557 -515.14424975 -515.14424975 Force two-norm initial, final = 1.19155 0.682726 Force max component initial, final = 1.01329 0.333381 Final line search alpha, max atom move = 2.09837e-08 6.99558e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017285 | 0.017285 | 0.017285 | 0.0 | 85.08 Neigh | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 3.82 Comm | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.08 Other | | 0.001652 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8335 -515.24313 -515.24313 9.5630522 657.39098 248.64672 -877.34854 -515.24313 0 8353 -515.28172 -515.28172 19.273006 217.05133 -54.682673 -104.54964 -515.28172 0 Loop time of 0.04579 on 1 procs for 18 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.243126219 -515.281724163 -515.281724163 Force two-norm initial, final = 1.17121 0.248188 Force max component initial, final = 0.694646 0.171743 Final line search alpha, max atom move = 1.12013e-07 1.92375e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035428 | 0.035428 | 0.035428 | 0.0 | 77.37 Neigh | 0.0050309 | 0.0050309 | 0.0050309 | 0.0 | 10.99 Comm | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003781 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8353 -515.40203 -515.40203 -423.07451 407.12292 -58.817094 -1617.5293 -515.40203 0 8355 -515.40275 -515.40275 347.42718 504.07504 351.01308 187.19342 -515.40275 0 Loop time of 0.032341 on 1 procs for 2 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.402028797 -515.402747452 -515.402747452 Force two-norm initial, final = 1.36709 0.618704 Force max component initial, final = 1.28004 0.398667 Final line search alpha, max atom move = 2.09162e-08 8.33859e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02824 | 0.02824 | 0.02824 | 0.0 | 87.32 Neigh | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 3.70 Comm | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.00214 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8355 -515.51265 -515.51265 -108.32506 571.64008 356.99934 -1253.6146 -515.51265 0 8366 -515.5402 -515.5402 146.35854 200.16054 210.51609 28.398975 -515.5402 0 Loop time of 0.0493152 on 1 procs for 11 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 = -515.512653999 -515.540198767 -515.540198767 Force two-norm initial, final = 1.31863 0.347424 Force max component initial, final = 0.991612 0.166451 Final line search alpha, max atom move = 5.82689e-08 9.69892e-09 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036529 | 0.036529 | 0.036529 | 0.0 | 74.07 Neigh | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 1.56 Comm | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.07 Other | | 0.01102 | | | 22.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8366 -515.65944 -515.65944 -372.01336 146.98024 248.0592 -1511.0795 -515.65944 0 8368 -515.65995 -515.65995 381.81117 399.75977 417.42893 328.2448 -515.65995 0 Loop time of 0.021801 on 1 procs for 2 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 = -515.659436988 -515.659951346 -515.659951346 Force two-norm initial, final = 1.31586 0.725815 Force max component initial, final = 1.19469 0.329851 Final line search alpha, max atom move = 1.23961e-08 4.08886e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01808 | 0.01808 | 0.01808 | 0.0 | 82.93 Neigh | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 5.29 Comm | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.001881 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8368 -515.76051 -515.76051 -96.298313 228.97041 474.41496 -992.28031 -515.76051 0 8396 -515.80816 -515.80816 502.49597 303.24673 295.50222 908.73895 -515.80816 0 Loop time of 0.055222 on 1 procs for 28 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 = -515.760511089 -515.808160182 -515.808160182 Force two-norm initial, final = 1.18547 0.800245 Force max component initial, final = 0.784173 0.718253 Final line search alpha, max atom move = 1.25089e-08 8.98454e-09 Iterations, force evaluations = 28 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041997 | 0.041997 | 0.041997 | 0.0 | 76.05 Neigh | 0.0068688 | 0.0068688 | 0.0068688 | 0.0 | 12.44 Comm | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.08 Other | | 0.004419 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8396 -515.9101 -515.9101 94.281484 75.844623 456.90273 -249.9029 -515.9101 0 8400 -515.91309 -515.91309 -697.65217 584.53399 -1365.4112 -1312.0793 -515.91309 0 8402 -515.91391 -515.91391 36.769827 375.89314 10.153142 -275.7368 -515.91391 0 Loop time of 0.0237141 on 1 procs for 6 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.910097067 -515.913905376 -515.913905376 Force two-norm initial, final = 0.525886 0.405214 Force max component initial, final = 0.36082 0.296888 Final line search alpha, max atom move = 6.42448e-08 1.90735e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020117 | 0.020117 | 0.020117 | 0.0 | 84.83 Neigh | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 3.99 Comm | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 2.88 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.001927 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8402 -515.98872 -515.98872 -250.09906 75.285209 246.42767 -1072.0101 -515.98872 0 8404 -515.98902 -515.98902 232.81516 253.82736 297.66224 146.95589 -515.98902 0 Loop time of 0.026541 on 1 procs for 2 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 = -515.988722782 -515.98902005 -515.98902005 Force two-norm initial, final = 0.902446 0.406574 Force max component initial, final = 0.846564 0.234978 Final line search alpha, max atom move = 7.04581e-08 1.65561e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023654 | 0.023654 | 0.023654 | 0.0 | 89.12 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 2.94 Comm | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.00152 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8404 -516.02929 -516.02929 71.244141 -114.771 587.70275 -259.19933 -516.02929 0 8412 -516.03521 -516.03521 189.83192 186.1543 211.8953 171.44617 -516.03521 0 Loop time of 0.0637031 on 1 procs for 8 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 = -516.029290853 -516.035214417 -516.035214417 Force two-norm initial, final = 0.605658 0.324254 Force max component initial, final = 0.463981 0.167241 Final line search alpha, max atom move = 8.4584e-08 1.41459e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049335 | 0.049335 | 0.049335 | 0.0 | 77.45 Neigh | 0.011126 | 0.011126 | 0.011126 | 0.0 | 17.47 Comm | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.002307 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8412 -516.04236 -516.04236 145.36182 -263.84602 586.69416 113.23733 -516.04236 0 8425 -516.05026 -516.05026 107.80799 7.5687489 327.52734 -11.672125 -516.05026 0 Loop time of 0.067482 on 1 procs for 13 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 = -516.042361555 -516.050260311 -516.050260311 Force two-norm initial, final = 0.549536 0.34607 Force max component initial, final = 0.463137 0.258518 Final line search alpha, max atom move = 7.33825e-08 1.89707e-08 Iterations, force evaluations = 13 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056723 | 0.056723 | 0.056723 | 0.0 | 84.06 Neigh | 0.001564 | 0.001564 | 0.001564 | 0.0 | 2.32 Comm | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.06 Other | | 0.008044 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8425 -516.02544 -516.02544 160.41189 -493.45727 754.66715 220.02579 -516.02544 0 8437 -516.02857 -516.02857 91.975552 129.22367 3.0198995 143.68308 -516.02857 0 Loop time of 0.0384991 on 1 procs for 12 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.025436328 -516.028570273 -516.028570273 Force two-norm initial, final = 0.761948 0.190794 Force max component initial, final = 0.59573 0.113425 Final line search alpha, max atom move = 3.34593e-07 3.79512e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028131 | 0.028131 | 0.028131 | 0.0 | 73.07 Neigh | 0.0058689 | 0.0058689 | 0.0058689 | 0.0 | 15.24 Comm | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.003077 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8437 -515.98041 -515.98041 236.96409 -320.57935 442.04508 589.42653 -515.98041 0 8441 -515.98057 -515.98057 120.30847 45.935909 45.320394 269.66912 -515.98057 0 Loop time of 0.022464 on 1 procs for 4 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.980406419 -515.980569724 -515.980569724 Force two-norm initial, final = 0.643356 0.242959 Force max component initial, final = 0.465305 0.212874 Final line search alpha, max atom move = 1.07346e-07 2.28512e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018036 | 0.018036 | 0.018036 | 0.0 | 80.29 Neigh | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 8.72 Comm | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.07 Other | | 0.001738 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8441 -515.91869 -515.91869 351.29624 -286.62432 476.03584 864.47718 -515.91869 0 8442 -515.91869 -515.91869 351.29624 -286.62432 476.03584 864.47718 -515.91869 0 Loop time of 0.0198181 on 1 procs for 1 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.91869415 -515.91869415 -515.91869415 Force two-norm initial, final = 0.84292 0.84292 Force max component initial, final = 0.68248 0.68248 Final line search alpha, max atom move = 1.39737e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016329 | 0.016329 | 0.016329 | 0.0 | 82.40 Neigh | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 5.96 Comm | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.13 Other | | 0.001647 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8442 -515.85285 -515.85285 636.24353 -494.41982 870.96844 1532.182 -515.85285 0 8449 -515.85847 -515.85847 142.57703 -74.12899 457.9003 43.959791 -515.85847 0 Loop time of 0.0219941 on 1 procs for 7 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 = -515.852853912 -515.858473115 -515.858473115 Force two-norm initial, final = 1.49838 0.417524 Force max component initial, final = 1.20961 0.361601 Final line search alpha, max atom move = 5.3803e-08 1.94552e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017891 | 0.017891 | 0.017891 | 0.0 | 81.35 Neigh | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 7.35 Comm | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001788 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8449 -515.80168 -515.80168 421.35596 -182.92333 765.23479 681.75641 -515.80168 0 8450 -515.80168 -515.80168 421.35596 -182.92333 765.23479 681.75641 -515.80168 0 Loop time of 0.0181959 on 1 procs for 1 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.801681924 -515.801681924 -515.801681924 Force two-norm initial, final = 0.845912 0.845912 Force max component initial, final = 0.604329 0.604329 Final line search alpha, max atom move = 1.57807e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014961 | 0.014961 | 0.014961 | 0.0 | 82.22 Neigh | 0.001158 | 0.001158 | 0.001158 | 0.0 | 6.36 Comm | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001458 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8450 -515.75349 -515.75349 653.56094 -284.88046 999.69549 1245.8678 -515.75349 0 8451 -515.75349 -515.75349 653.56094 -284.88046 999.69549 1245.8678 -515.75349 0 Loop time of 0.019264 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.753489799 -515.753489799 -515.753489799 Force two-norm initial, final = 1.31178 1.31178 Force max component initial, final = 0.9839 0.9839 Final line search alpha, max atom move = 4.8464e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015905 | 0.015905 | 0.015905 | 0.0 | 82.57 Neigh | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 6.16 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001551 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8451 -515.71706 -515.71706 825.41996 -374.49906 1153.0408 1697.7181 -515.71706 0 8470 -515.72792 -515.72792 363.77339 352.63465 697.60878 41.076745 -515.72792 0 Loop time of 0.0409291 on 1 procs for 19 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 = -515.717056277 -515.72791672 -515.72791672 Force two-norm initial, final = 1.68626 0.622372 Force max component initial, final = 1.34074 0.551092 Final line search alpha, max atom move = 1.80876e-08 9.96792e-09 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029299 | 0.029299 | 0.029299 | 0.0 | 71.58 Neigh | 0.0070574 | 0.0070574 | 0.0070574 | 0.0 | 17.24 Comm | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.003032 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8470 -515.70755 -515.70755 496.47868 316.72323 769.86091 402.85191 -515.70755 0 8471 -515.70755 -515.70755 496.47868 316.72323 769.86091 402.85191 -515.70755 0 Loop time of 0.0203168 on 1 procs for 1 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 = -515.707553735 -515.707553735 -515.707553735 Force two-norm initial, final = 0.738438 0.738438 Force max component initial, final = 0.608208 0.608208 Final line search alpha, max atom move = 1.56801e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01776 | 0.01776 | 0.01776 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.14 Other | | 0.00192 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8471 -515.70083 -515.70083 578.15205 336.86013 765.95896 631.63708 -515.70083 0 8472 -515.70083 -515.70083 578.15205 336.86013 765.95896 631.63708 -515.70083 0 Loop time of 0.023844 on 1 procs for 1 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 = -515.700835 -515.700835 -515.700835 Force two-norm initial, final = 0.836765 0.836765 Force max component initial, final = 0.605125 0.605125 Final line search alpha, max atom move = 1.57599e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02066 | 0.02066 | 0.02066 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.13 Other | | 0.002402 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8472 -515.70799 -515.70799 605.41284 408.95361 686.13566 721.14924 -515.70799 0 8473 -515.70799 -515.70799 605.41284 408.95361 686.13566 721.14924 -515.70799 0 Loop time of 0.021178 on 1 procs for 1 steps with 116 atoms 113.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.707993115 -515.707993115 -515.707993115 Force two-norm initial, final = 0.856715 0.856715 Force max component initial, final = 0.569725 0.569725 Final line search alpha, max atom move = 1.67392e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017829 | 0.017829 | 0.017829 | 0.0 | 84.19 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 3.56 Comm | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.12 Other | | 0.00188 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8473 -515.72846 -515.72846 567.66966 506.31531 529.90281 666.79086 -515.72846 0 8474 -515.72846 -515.72846 567.66966 506.31531 529.90281 666.79086 -515.72846 0 Loop time of 0.016531 on 1 procs for 1 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 = -515.728459829 -515.728459829 -515.728459829 Force two-norm initial, final = 0.789631 0.789631 Force max component initial, final = 0.52678 0.52678 Final line search alpha, max atom move = 1.81038e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013667 | 0.013667 | 0.013667 | 0.0 | 82.67 Neigh | 0.001013 | 0.001013 | 0.001013 | 0.0 | 6.13 Comm | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.15 Other | | 0.001314 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8474 -515.7607 -515.7607 459.0867 602.84426 298.77787 475.63797 -515.7607 0 8475 -515.7607 -515.7607 459.0867 602.84426 298.77787 475.63797 -515.7607 0 Loop time of 0.0156641 on 1 procs for 1 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 = -515.7606986 -515.7606986 -515.7606986 Force two-norm initial, final = 0.6727 0.6727 Force max component initial, final = 0.476261 0.476261 Final line search alpha, max atom move = 2.00242e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013886 | 0.013886 | 0.013886 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001309 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8475 -515.80187 -515.80187 295.43654 707.3099 1.3665852 177.63312 -515.80187 0 8476 -515.80187 -515.80187 295.43654 707.3099 1.3665852 177.63312 -515.80187 0 Loop time of 0.0159359 on 1 procs for 1 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 = -515.801871006 -515.801871006 -515.801871006 Force two-norm initial, final = 0.642395 0.642395 Force max component initial, final = 0.558791 0.558791 Final line search alpha, max atom move = 1.70667e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014162 | 0.014162 | 0.014162 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001313 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8476 -515.84708 -515.84708 120.31081 871.34674 -342.59277 -167.82154 -515.84708 0 8484 -515.85231 -515.85231 71.858562 81.599165 70.94152 63.035001 -515.85231 0 Loop time of 0.0285859 on 1 procs for 8 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 = -515.847078991 -515.852308085 -515.852308085 Force two-norm initial, final = 0.856204 0.136102 Force max component initial, final = 0.688384 0.0644426 Final line search alpha, max atom move = 4.99485e-07 3.21881e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022444 | 0.022444 | 0.022444 | 0.0 | 78.51 Neigh | 0.0028131 | 0.0028131 | 0.0028131 | 0.0 | 9.84 Comm | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.12 Other | | 0.002369 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8484 -515.89696 -515.89696 -66.608597 397.35743 -317.68231 -279.50091 -515.89696 0 8486 -515.89715 -515.89715 108.02845 86.053738 84.712627 153.31898 -515.89715 0 Loop time of 0.0161819 on 1 procs for 2 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.89695814 -515.897151065 -515.897151065 Force two-norm initial, final = 0.486855 0.224158 Force max component initial, final = 0.313912 0.121127 Final line search alpha, max atom move = 1.48229e-07 1.79545e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014392 | 0.014392 | 0.014392 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.00132 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8486 -515.92884 -515.92884 34.049247 494.83628 -297.14224 -95.546297 -515.92884 0 8492 -515.93115 -515.93115 76.156766 188.73834 220.86133 -181.12938 -515.93115 0 Loop time of 0.0561519 on 1 procs for 6 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.9288426 -515.931145464 -515.931145464 Force two-norm initial, final = 0.518356 0.285051 Force max component initial, final = 0.390881 0.174494 Final line search alpha, max atom move = 1.09308e-07 1.90735e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042468 | 0.042468 | 0.042468 | 0.0 | 75.63 Neigh | 0.01018 | 0.01018 | 0.01018 | 0.0 | 18.13 Comm | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.06 Other | | 0.002497 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8492 -515.94173 -515.94173 67.18128 642.58321 -156.77797 -284.26139 -515.94173 0 8493 -515.94173 -515.94173 67.18128 642.58321 -156.77797 -284.26139 -515.94173 0 Loop time of 0.034066 on 1 procs for 1 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.941727674 -515.941727674 -515.941727674 Force two-norm initial, final = 0.575586 0.575586 Force max component initial, final = 0.507556 0.507556 Final line search alpha, max atom move = 3.75791e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031931 | 0.031931 | 0.031931 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.05 Other | | 0.001609 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8493 -515.92335 -515.92335 125.28133 1044.3165 -493.75645 -174.71608 -515.92335 0 8496 -515.92339 -515.92339 78.788082 153.0901 10.702558 72.571585 -515.92339 0 Loop time of 0.0428932 on 1 procs for 3 steps with 116 atoms 37.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.923349761 -515.923394224 -515.923394224 Force two-norm initial, final = 0.928327 0.167103 Force max component initial, final = 0.824872 0.120873 Final line search alpha, max atom move = 3.04487e-07 3.68042e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040685 | 0.040685 | 0.040685 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.05 Other | | 0.001631 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8496 -515.87302 -515.87302 219.20219 481.00423 -278.28472 454.88707 -515.87302 0 8497 -515.87302 -515.87302 219.20219 481.00423 -278.28472 454.88707 -515.87302 0 Loop time of 0.0279639 on 1 procs for 1 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 = -515.873021712 -515.873021712 -515.873021712 Force two-norm initial, final = 0.601059 0.601059 Force max component initial, final = 0.379938 0.379938 Final line search alpha, max atom move = 2.51008e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024789 | 0.024789 | 0.024789 | 0.0 | 88.65 Neigh | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 3.39 Comm | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Other | | 0.001625 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8497 -515.78974 -515.78974 454.33128 726.52947 -518.05733 1154.5217 -515.78974 0 8500 -515.79127 -515.79127 564.92419 -462.2044 85.776627 2071.2004 -515.79127 0 8504 -515.79474 -515.79474 74.371416 256.46788 -106.30832 72.954691 -515.79474 0 Loop time of 0.0231519 on 1 procs for 7 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.789741024 -515.794738366 -515.794738366 Force two-norm initial, final = 1.22652 0.24866 Force max component initial, final = 0.911939 0.20261 Final line search alpha, max atom move = 9.90805e-08 2.00747e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018382 | 0.018382 | 0.018382 | 0.0 | 79.40 Neigh | 0.0022638 | 0.0022638 | 0.0022638 | 0.0 | 9.78 Comm | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 3.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.08 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001709 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8504 -515.68782 -515.68782 400.33398 416.92668 -268.54184 1052.6171 -515.68782 0 8521 -515.69349 -515.69349 46.409023 30.57169 15.689451 92.965928 -515.69349 0 Loop time of 0.0320401 on 1 procs for 17 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 = -515.687819247 -515.693492039 -515.693492039 Force two-norm initial, final = 0.973552 0.121136 Force max component initial, final = 0.83167 0.0734483 Final line search alpha, max atom move = 7.39483e-07 5.43138e-08 Iterations, force evaluations = 17 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023196 | 0.023196 | 0.023196 | 0.0 | 72.40 Neigh | 0.0053003 | 0.0053003 | 0.0053003 | 0.0 | 16.54 Comm | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.08 Other | | 0.002317 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8521 -515.57041 -515.57041 428.63767 87.912766 -90.014208 1288.0144 -515.57041 0 8530 -515.57652 -515.57652 363.70262 745.98451 145.47123 199.65213 -515.57652 0 Loop time of 0.0245879 on 1 procs for 9 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 = -515.570409927 -515.576517814 -515.576517814 Force two-norm initial, final = 1.08062 0.635071 Force max component initial, final = 1.01799 0.58986 Final line search alpha, max atom move = 1.70487e-08 1.00563e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019217 | 0.019217 | 0.019217 | 0.0 | 78.16 Neigh | 0.0026755 | 0.0026755 | 0.0026755 | 0.0 | 10.88 Comm | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.001858 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8530 -515.44098 -515.44098 777.72121 685.38453 77.290282 1570.4888 -515.44098 0 8550 -515.45434 -515.45434 171.64626 151.40937 192.63802 170.89138 -515.45434 0 Loop time of 0.039176 on 1 procs for 20 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 = -515.440983564 -515.454339709 -515.454339709 Force two-norm initial, final = 1.45182 0.275763 Force max component initial, final = 1.24142 0.152363 Final line search alpha, max atom move = 8.36847e-08 1.27505e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028167 | 0.028167 | 0.028167 | 0.0 | 71.90 Neigh | 0.0068707 | 0.0068707 | 0.0068707 | 0.0 | 17.54 Comm | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.00269 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8550 -515.31798 -515.31798 564.87451 -30.096886 152.57634 1572.1441 -515.31798 0 8559 -515.32824 -515.32824 794.33832 846.42289 506.20461 1030.3875 -515.32824 0 Loop time of 0.029346 on 1 procs for 9 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 = -515.317975807 -515.328241118 -515.328241118 Force two-norm initial, final = 1.35368 1.14148 Force max component initial, final = 1.24337 0.814682 Final line search alpha, max atom move = 5.67918e-09 4.62673e-09 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020873 | 0.020873 | 0.020873 | 0.0 | 71.13 Neigh | 0.0053749 | 0.0053749 | 0.0053749 | 0.0 | 18.32 Comm | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002002 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8559 -515.19246 -515.19246 1162.3868 567.59441 484.8766 2434.6894 -515.19246 0 8568 -515.20465 -515.20465 672.43603 451.13341 728.45022 837.72445 -515.20465 0 Loop time of 0.029125 on 1 procs for 9 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 = -515.192458532 -515.204653275 -515.204653275 Force two-norm initial, final = 2.08719 0.973795 Force max component initial, final = 1.92551 0.662451 Final line search alpha, max atom move = 1.30594e-08 8.65119e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020519 | 0.020519 | 0.020519 | 0.0 | 70.45 Neigh | 0.0054805 | 0.0054805 | 0.0054805 | 0.0 | 18.82 Comm | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002046 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8568 -515.18491 -515.18491 723.81937 458.85328 653.34205 1059.2628 -515.18491 0 8579 -515.18948 -515.18948 507.61559 850.0466 103.46774 569.33245 -515.18948 0 Loop time of 0.0353281 on 1 procs for 11 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 = -515.18491274 -515.189481981 -515.189481981 Force two-norm initial, final = 1.08171 0.828776 Force max component initial, final = 0.838079 0.672837 Final line search alpha, max atom move = 1.41739e-08 9.53674e-09 Iterations, force evaluations = 11 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02749 | 0.02749 | 0.02749 | 0.0 | 77.81 Neigh | 0.0036771 | 0.0036771 | 0.0036771 | 0.0 | 10.41 Comm | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.11 Other | | 0.00291 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19500 ave 19500 max 19500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19500 Ave neighs/atom = 168.103 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8579 -515.06048 -515.06048 853.63712 534.50802 126.58148 1899.8219 -515.06048 0 8586 -515.06812 -515.06812 31.047656 124.3743 35.974528 -67.20586 -515.06812 0 Loop time of 0.0258589 on 1 procs for 7 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 = -515.060479298 -515.068120452 -515.068120452 Force two-norm initial, final = 1.64233 0.275017 Force max component initial, final = 1.50339 0.098475 Final line search alpha, max atom move = 1.13467e-07 1.11737e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019217 | 0.019217 | 0.019217 | 0.0 | 74.31 Neigh | 0.0039103 | 0.0039103 | 0.0039103 | 0.0 | 15.12 Comm | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.001785 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8586 -514.95042 -514.95042 367.32838 -142.77612 84.522176 1160.2391 -514.95042 0 8598 -514.96355 -514.96355 168.34327 208.84054 241.9968 54.192477 -514.96355 0 Loop time of 0.0325561 on 1 procs for 12 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.950416701 -514.96355466 -514.96355466 Force two-norm initial, final = 1.00044 0.315752 Force max component initial, final = 0.918684 0.191665 Final line search alpha, max atom move = 7.10071e-08 1.36096e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022916 | 0.022916 | 0.022916 | 0.0 | 70.39 Neigh | 0.0061533 | 0.0061533 | 0.0061533 | 0.0 | 18.90 Comm | 0.001194 | 0.001194 | 0.001194 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.10 Other | | 0.00226 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8598 -514.85911 -514.85911 526.10068 78.079452 311.73588 1188.4867 -514.85911 0 8600 -514.85951 -514.85951 81.305308 440.87649 289.30581 -486.26638 -514.85951 0 8610 -514.86933 -514.86933 251.86915 167.88061 196.19052 391.53631 -514.86933 0 Loop time of 0.032151 on 1 procs for 12 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 = -514.859105383 -514.869330571 -514.869330571 Force two-norm initial, final = 1.07332 0.455295 Force max component initial, final = 0.941308 0.310114 Final line search alpha, max atom move = 5.28783e-08 1.63983e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023662 | 0.023662 | 0.023662 | 0.0 | 73.60 Neigh | 0.0050573 | 0.0050573 | 0.0050573 | 0.0 | 15.73 Comm | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 3.46 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.00228 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8610 -514.78168 -514.78168 620.76895 182.81844 272.75732 1406.7311 -514.78168 0 8626 -514.79593 -514.79593 31.10241 81.415173 89.731315 -77.839257 -514.79593 0 Loop time of 0.042006 on 1 procs for 16 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.781675895 -514.795925686 -514.795925686 Force two-norm initial, final = 1.25326 0.231804 Force max component initial, final = 1.11447 0.0711222 Final line search alpha, max atom move = 1.22212e-07 8.692e-09 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028311 | 0.028311 | 0.028311 | 0.0 | 67.40 Neigh | 0.0092053 | 0.0092053 | 0.0092053 | 0.0 | 21.91 Comm | 0.0015943 | 0.0015943 | 0.0015943 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.08 Other | | 0.002862 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 21 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8626 -514.73266 -514.73266 357.35263 182.81858 160.65251 728.58678 -514.73266 0 8639 -514.73476 -514.73476 494.16652 171.08386 126.79702 1184.6187 -514.73476 0 Loop time of 0.0457451 on 1 procs for 13 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 = -514.732657418 -514.7347649 -514.7347649 Force two-norm initial, final = 0.659827 0.975547 Force max component initial, final = 0.577539 0.939136 Final line search alpha, max atom move = 7.93166e-09 7.44891e-09 Iterations, force evaluations = 13 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031689 | 0.031689 | 0.031689 | 0.0 | 69.27 Neigh | 0.0089521 | 0.0089521 | 0.0089521 | 0.0 | 19.57 Comm | 0.001694 | 0.001694 | 0.001694 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.08 Other | | 0.003373 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8639 -514.68958 -514.68958 739.29796 258.04677 179.19046 1780.6567 -514.68958 0 8647 -514.69513 -514.69513 321.02374 272.74248 271.00328 419.32546 -514.69513 0 Loop time of 0.030709 on 1 procs for 8 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.689579136 -514.69512806 -514.69512806 Force two-norm initial, final = 1.46784 0.605299 Force max component initial, final = 1.41144 0.332397 Final line search alpha, max atom move = 2.12889e-08 7.07636e-09 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02226 | 0.02226 | 0.02226 | 0.0 | 72.49 Neigh | 0.0050337 | 0.0050337 | 0.0050337 | 0.0 | 16.39 Comm | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.00233 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8647 -514.67299 -514.67299 460.58806 335.07837 296.80692 749.8789 -514.67299 0 8648 -514.67299 -514.67299 460.58806 335.07837 296.80692 749.8789 -514.67299 0 Loop time of 0.0190761 on 1 procs for 1 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.67298797 -514.67298797 -514.67298797 Force two-norm initial, final = 0.773049 0.773049 Force max component initial, final = 0.594708 0.594708 Final line search alpha, max atom move = 1.6036e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015605 | 0.015605 | 0.015605 | 0.0 | 81.81 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 3.97 Comm | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.002101 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8648 -514.66829 -514.66829 492.39015 360.19579 290.66826 826.30641 -514.66829 0 8649 -514.66829 -514.66829 492.39015 360.19579 290.66826 826.30641 -514.66829 0 Loop time of 0.019275 on 1 procs for 1 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.668294254 -514.668294254 -514.668294254 Force two-norm initial, final = 0.821294 0.821294 Force max component initial, final = 0.655321 0.655321 Final line search alpha, max atom move = 1.45528e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016357 | 0.016357 | 0.016357 | 0.0 | 84.86 Neigh | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 4.20 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.07 Other | | 0.00155 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8649 -514.68134 -514.68134 412.37192 348.71412 251.32901 637.07262 -514.68134 0 8650 -514.68134 -514.68134 412.37192 348.71412 251.32901 637.07262 -514.68134 0 Loop time of 0.019453 on 1 procs for 1 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.681336596 -514.681336596 -514.681336596 Force two-norm initial, final = 0.710403 0.710403 Force max component initial, final = 0.505245 0.505245 Final line search alpha, max atom move = 1.88755e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01623 | 0.01623 | 0.01623 | 0.0 | 83.43 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 5.62 Comm | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001518 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8650 -514.71142 -514.71142 221.94973 295.46632 182.84554 187.53734 -514.71142 0 8651 -514.71142 -514.71142 221.94973 295.46632 182.84554 187.53734 -514.71142 0 Loop time of 0.0168712 on 1 procs for 1 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 = -514.711419366 -514.711419366 -514.711419366 Force two-norm initial, final = 0.550801 0.550801 Force max component initial, final = 0.234326 0.234326 Final line search alpha, max atom move = 4.06986e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015006 | 0.015006 | 0.015006 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001379 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8651 -514.7571 -514.7571 -68.098399 200.89631 92.999485 -498.19099 -514.7571 0 8664 -514.77044 -514.77044 152.73974 192.464 138.3121 127.44314 -514.77044 0 Loop time of 0.0384991 on 1 procs for 13 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.757101347 -514.77043514 -514.77043514 Force two-norm initial, final = 0.743137 0.275603 Force max component initial, final = 0.395102 0.152594 Final line search alpha, max atom move = 1.03917e-07 1.5857e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029253 | 0.029253 | 0.029253 | 0.0 | 75.98 Neigh | 0.0046761 | 0.0046761 | 0.0046761 | 0.0 | 12.15 Comm | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.18 Other | | 0.003195 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19547 ave 19547 max 19547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19547 Ave neighs/atom = 168.509 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8664 -514.83699 -514.83699 -219.40465 109.64565 35.775353 -803.63497 -514.83699 0 8666 -514.83714 -514.83714 230.56995 247.07793 229.66747 214.96445 -514.83714 0 Loop time of 0.0182381 on 1 procs for 2 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.836990129 -514.837141069 -514.837141069 Force two-norm initial, final = 0.717051 0.446157 Force max component initial, final = 0.637129 0.195826 Final line search alpha, max atom move = 4.19533e-08 8.21554e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015493 | 0.015493 | 0.015493 | 0.0 | 84.95 Neigh | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 4.27 Comm | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.001407 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8666 -514.91534 -514.91534 -158.41052 236.70587 127.7582 -839.69564 -514.91534 0 8673 -514.92501 -514.92501 278.10069 396.21418 246.261 191.82691 -514.92501 0 Loop time of 0.0264339 on 1 procs for 7 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.915335846 -514.925014157 -514.925014157 Force two-norm initial, final = 0.894647 0.441656 Force max component initial, final = 0.665545 0.313921 Final line search alpha, max atom move = 5.45106e-08 1.71121e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019872 | 0.019872 | 0.019872 | 0.0 | 75.18 Neigh | 0.0039248 | 0.0039248 | 0.0039248 | 0.0 | 14.85 Comm | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.10 Other | | 0.001734 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8673 -515.0186 -515.0186 -99.70755 536.524 156.3316 -991.97825 -515.0186 0 8693 -515.03059 -515.03059 76.67844 99.09936 53.905183 77.030776 -515.03059 0 Loop time of 0.044209 on 1 procs for 20 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 = -515.018599411 -515.030589594 -515.030589594 Force two-norm initial, final = 0.992117 0.148434 Force max component initial, final = 0.785918 0.0784712 Final line search alpha, max atom move = 3.02461e-07 2.37345e-08 Iterations, force evaluations = 20 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032707 | 0.032707 | 0.032707 | 0.0 | 73.98 Neigh | 0.0070708 | 0.0070708 | 0.0070708 | 0.0 | 15.99 Comm | 0.001436 | 0.001436 | 0.001436 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.00296 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8693 -515.13938 -515.13938 -302.05881 356.76719 -13.568292 -1249.3753 -515.13938 0 8695 -515.13972 -515.13972 271.19798 369.87319 262.114 181.60675 -515.13972 0 Loop time of 0.0187619 on 1 procs for 2 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.139383804 -515.139715436 -515.139715436 Force two-norm initial, final = 1.0719 0.489385 Force max component initial, final = 0.989481 0.292796 Final line search alpha, max atom move = 2.76608e-08 8.09899e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016039 | 0.016039 | 0.016039 | 0.0 | 85.49 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 4.31 Comm | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001377 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8695 -515.24606 -515.24606 -104.52699 619.43885 213.45207 -1146.4719 -515.24606 0 8700 -515.26092 -515.26092 27.941863 305.64636 -275.20483 53.384061 -515.26092 0 8707 -515.26638 -515.26638 73.209261 344.835 -266.13728 140.93006 -515.26638 0 Loop time of 0.0295 on 1 procs for 12 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 = -515.246058007 -515.266384206 -515.266384206 Force two-norm initial, final = 1.21781 0.401857 Force max component initial, final = 0.90768 0.272866 Final line search alpha, max atom move = 7.37e-08 2.01102e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023953 | 0.023953 | 0.023953 | 0.0 | 81.20 Neigh | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 5.24 Comm | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 5.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.10 Other | | 0.002233 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8707 -515.3874 -515.3874 -373.52039 541.02902 -279.22488 -1382.3653 -515.3874 0 8710 -515.38792 -515.38792 242.60421 341.5512 172.88628 213.37515 -515.38792 0 Loop time of 0.0205202 on 1 procs for 3 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 = -515.387402966 -515.387922248 -515.387922248 Force two-norm initial, final = 1.25307 0.511367 Force max component initial, final = 1.09396 0.270129 Final line search alpha, max atom move = 3.53044e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017578 | 0.017578 | 0.017578 | 0.0 | 85.66 Neigh | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 3.83 Comm | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001555 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8710 -515.49881 -515.49881 -218.75032 412.84962 171.0391 -1240.1397 -515.49881 0 8731 -515.53319 -515.53319 69.223072 422.36062 -241.17443 26.483027 -515.53319 0 Loop time of 0.039772 on 1 procs for 21 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.49880858 -515.533193682 -515.533193682 Force two-norm initial, final = 1.26029 0.434078 Force max component initial, final = 0.981054 0.333936 Final line search alpha, max atom move = 5.71172e-08 1.90735e-08 Iterations, force evaluations = 21 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030906 | 0.030906 | 0.030906 | 0.0 | 77.71 Neigh | 0.0046954 | 0.0046954 | 0.0046954 | 0.0 | 11.81 Comm | 0.001277 | 0.001277 | 0.001277 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002859 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8731 -515.65379 -515.65379 -454.57074 367.09249 -200.53347 -1530.2712 -515.65379 0 8751 -515.67072 -515.67072 143.96654 116.64796 161.81386 153.43781 -515.67072 0 Loop time of 0.0434699 on 1 procs for 20 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 = -515.653793693 -515.670720126 -515.670720126 Force two-norm initial, final = 1.36073 0.273855 Force max component initial, final = 1.20993 0.127894 Final line search alpha, max atom move = 1.12799e-07 1.44262e-08 Iterations, force evaluations = 20 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030351 | 0.030351 | 0.030351 | 0.0 | 69.82 Neigh | 0.0084445 | 0.0084445 | 0.0084445 | 0.0 | 19.43 Comm | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 4.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.002825 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8751 -515.78655 -515.78655 -372.52557 -63.208382 244.77821 -1299.1466 -515.78655 0 8753 -515.787 -515.787 370.386 368.1556 438.43726 304.56514 -515.787 0 Loop time of 0.0185809 on 1 procs for 2 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 = -515.786548573 -515.787004111 -515.787004111 Force two-norm initial, final = 1.1526 0.704494 Force max component initial, final = 1.02665 0.346295 Final line search alpha, max atom move = 2.31026e-08 8.0003e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015852 | 0.015852 | 0.015852 | 0.0 | 85.31 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 4.12 Comm | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001405 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8753 -515.87947 -515.87947 -63.031895 95.683285 557.01462 -841.79359 -515.87947 0 8759 -515.90066 -515.90066 290.56874 350.08821 181.45988 340.15811 -515.90066 0 Loop time of 0.0228121 on 1 procs for 6 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.879465739 -515.900662808 -515.900662808 Force two-norm initial, final = 1.09511 0.531263 Force max component initial, final = 0.664943 0.276454 Final line search alpha, max atom move = 3.44967e-08 9.53674e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018855 | 0.018855 | 0.018855 | 0.0 | 82.65 Neigh | 0.0015218 | 0.0015218 | 0.0015218 | 0.0 | 6.67 Comm | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001724 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8759 -515.97607 -515.97607 -21.919478 31.100598 407.60597 -504.465 -515.97607 0 8785 -516.00705 -516.00705 551.98389 876.5272 366.00621 413.41827 -516.00705 0 Loop time of 0.0448411 on 1 procs for 26 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 = -515.976068692 -516.007052685 -516.007052685 Force two-norm initial, final = 0.6832 0.87743 Force max component initial, final = 0.398349 0.691944 Final line search alpha, max atom move = 1.21756e-08 8.4248e-09 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032698 | 0.032698 | 0.032698 | 0.0 | 72.92 Neigh | 0.0073133 | 0.0073133 | 0.0073133 | 0.0 | 16.31 Comm | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.07 Other | | 0.003182 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 19 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8785 -516.05926 -516.05926 406.63145 504.18398 757.44807 -41.73768 -516.05926 0 8796 -516.06704 -516.06704 38.530307 82.803593 78.151969 -45.364642 -516.06704 0 Loop time of 0.027709 on 1 procs for 11 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.059256019 -516.067039535 -516.067039535 Force two-norm initial, final = 0.787264 0.18418 Force max component initial, final = 0.597823 0.0653615 Final line search alpha, max atom move = 2.42133e-07 1.58262e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023773 | 0.023773 | 0.023773 | 0.0 | 85.80 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 2.81 Comm | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002337 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8796 -516.08065 -516.08065 -6.3294596 -363.91102 499.51799 -154.59535 -516.08065 0 8800 -516.08207 -516.08207 -143.62856 -295.04728 -155.61685 19.778446 -516.08207 0 8808 -516.08259 -516.08259 246.76921 244.36752 570.07544 -74.135326 -516.08259 0 Loop time of 0.0292571 on 1 procs for 12 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 = -516.080649686 -516.08258645 -516.08258645 Force two-norm initial, final = 0.533064 0.539694 Force max component initial, final = 0.394324 0.449936 Final line search alpha, max atom move = 3.01395e-08 1.35608e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022915 | 0.022915 | 0.022915 | 0.0 | 78.32 Neigh | 0.003231 | 0.003231 | 0.003231 | 0.0 | 11.04 Comm | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 3.29 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.05 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002107 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8808 -516.06253 -516.06253 289.03364 -283.74885 1048.3298 102.52002 -516.06253 0 8819 -516.06461 -516.06461 17.756444 164.91345 -133.92162 22.27751 -516.06461 0 Loop time of 0.0292809 on 1 procs for 11 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 = -516.062532883 -516.064606128 -516.064606128 Force two-norm initial, final = 0.898073 0.19133 Force max component initial, final = 0.827439 0.130225 Final line search alpha, max atom move = 2.92932e-07 3.8147e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024362 | 0.024362 | 0.024362 | 0.0 | 83.20 Neigh | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 5.44 Comm | 0.000875 | 0.000875 | 0.000875 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Other | | 0.002431 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8819 -516.01995 -516.01995 145.49369 -306.6703 332.82407 410.3273 -516.01995 0 8820 -516.01995 -516.01995 145.49369 -306.6703 332.82407 410.3273 -516.01995 0 Loop time of 0.0177751 on 1 procs for 1 steps with 116 atoms 112.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.019950878 -516.019950878 -516.019950878 Force two-norm initial, final = 0.500927 0.500927 Force max component initial, final = 0.323915 0.323915 Final line search alpha, max atom move = 2.94421e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014674 | 0.014674 | 0.014674 | 0.0 | 82.55 Neigh | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 6.69 Comm | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.08 Other | | 0.00136 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8820 -515.96027 -515.96027 363.64295 -651.39735 784.61555 957.71063 -515.96027 0 8825 -515.96293 -515.96293 415.43623 476.2831 237.82446 532.20114 -515.96293 0 Loop time of 0.022666 on 1 procs for 5 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 = -515.960267076 -515.962928312 -515.962928312 Force two-norm initial, final = 1.13549 0.611799 Force max component initial, final = 0.756024 0.420045 Final line search alpha, max atom move = 2.22159e-08 9.33169e-09 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018558 | 0.018558 | 0.018558 | 0.0 | 81.88 Neigh | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 6.90 Comm | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.001802 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8825 -515.90209 -515.90209 692.27406 299.59755 629.31368 1147.9109 -515.90209 0 8828 -515.90209 -515.90209 483.06696 142.82318 432.41071 873.96698 -515.90209 0 Loop time of 0.0218611 on 1 procs for 3 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 = -515.90208588 -515.902089528 -515.902089528 Force two-norm initial, final = 1.07025 0.791744 Force max component initial, final = 0.906161 0.689945 Final line search alpha, max atom move = 1.38225e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017122 | 0.017122 | 0.017122 | 0.0 | 78.32 Neigh | 0.0023677 | 0.0023677 | 0.0023677 | 0.0 | 10.83 Comm | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001639 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8828 -515.84468 -515.84468 755.55205 22.53933 761.15048 1482.9664 -515.84468 0 8839 -515.84797 -515.84797 107.04268 214.88165 -233.76201 340.00841 -515.84797 0 Loop time of 0.0347221 on 1 procs for 11 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.844678209 -515.847971566 -515.847971566 Force two-norm initial, final = 1.3425 0.404936 Force max component initial, final = 1.17079 0.268456 Final line search alpha, max atom move = 7.10489e-08 1.90735e-08 Iterations, force evaluations = 11 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024815 | 0.024815 | 0.024815 | 0.0 | 71.47 Neigh | 0.0062017 | 0.0062017 | 0.0062017 | 0.0 | 17.86 Comm | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002414 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8839 -515.80235 -515.80235 335.05013 119.33446 3.4837461 882.33218 -515.80235 0 8857 -515.80508 -515.80508 392.35206 103.21331 225.56228 848.28059 -515.80508 0 Loop time of 0.040678 on 1 procs for 18 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 = -515.802346424 -515.805079733 -515.805079733 Force two-norm initial, final = 0.717905 0.699819 Force max component initial, final = 0.696882 0.669953 Final line search alpha, max atom move = 1.84222e-08 1.2342e-08 Iterations, force evaluations = 18 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029295 | 0.029295 | 0.029295 | 0.0 | 72.02 Neigh | 0.0069695 | 0.0069695 | 0.0069695 | 0.0 | 17.13 Comm | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.08 Other | | 0.002873 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8857 -515.77131 -515.77131 571.797 22.025949 382.03578 1311.3293 -515.77131 0 8864 -515.77178 -515.77178 126.69851 220.41185 268.29052 -108.60685 -515.77178 0 Loop time of 0.0254369 on 1 procs for 7 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 = -515.771307471 -515.771782274 -515.771782274 Force two-norm initial, final = 1.08428 0.297354 Force max component initial, final = 1.03571 0.211966 Final line search alpha, max atom move = 7.89347e-08 1.67315e-08 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01953 | 0.01953 | 0.01953 | 0.0 | 76.78 Neigh | 0.003099 | 0.003099 | 0.003099 | 0.0 | 12.18 Comm | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.06 Other | | 0.001895 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8864 -515.75092 -515.75092 258.01975 182.09777 344.36363 247.59786 -515.75092 0 8865 -515.75092 -515.75092 258.01975 182.09777 344.36363 247.59786 -515.75092 0 Loop time of 0.0150371 on 1 procs for 1 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.750924973 -515.750924973 -515.750924973 Force two-norm initial, final = 0.383885 0.383885 Force max component initial, final = 0.272056 0.272056 Final line search alpha, max atom move = 7.01086e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013372 | 0.013372 | 0.013372 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.15 Other | | 0.001232 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8865 -515.74368 -515.74368 340.1527 203.27952 338.14913 479.02947 -515.74368 0 8866 -515.74368 -515.74368 340.1527 203.27952 338.14913 479.02947 -515.74368 0 Loop time of 0.0162871 on 1 procs for 1 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 = -515.743675139 -515.743675139 -515.743675139 Force two-norm initial, final = 0.508396 0.508396 Force max component initial, final = 0.378446 0.378446 Final line search alpha, max atom move = 2.51998e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013719 | 0.013719 | 0.013719 | 0.0 | 84.23 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 4.71 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001283 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19531 ave 19531 max 19531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19531 Ave neighs/atom = 168.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8866 -515.75028 -515.75028 369.44077 278.83632 249.72054 579.76545 -515.75028 0 8867 -515.75028 -515.75028 369.44077 278.83632 249.72054 579.76545 -515.75028 0 Loop time of 0.0169871 on 1 procs for 1 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 = -515.750277207 -515.750277207 -515.750277207 Force two-norm initial, final = 0.559011 0.559011 Force max component initial, final = 0.45803 0.45803 Final line search alpha, max atom move = 2.08212e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014238 | 0.014238 | 0.014238 | 0.0 | 83.82 Neigh | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 4.45 Comm | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001436 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8867 -515.77015 -515.77015 333.39012 379.85461 78.932838 541.38291 -515.77015 0 8868 -515.77015 -515.77015 333.39012 379.85461 78.932838 541.38291 -515.77015 0 Loop time of 0.016335 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.770145915 -515.770145915 -515.770145915 Force two-norm initial, final = 0.539168 0.539168 Force max component initial, final = 0.427707 0.427707 Final line search alpha, max atom move = 2.22974e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013725 | 0.013725 | 0.013725 | 0.0 | 84.02 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 4.72 Comm | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001326 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8868 -515.80167 -515.80167 227.1354 479.79181 -171.45368 373.06807 -515.80167 0 8869 -515.80167 -515.80167 227.1354 479.79181 -171.45368 373.06807 -515.80167 0 Loop time of 0.0155659 on 1 procs for 1 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 = -515.801666006 -515.801666006 -515.801666006 Force two-norm initial, final = 0.527051 0.527051 Force max component initial, final = 0.379048 0.379048 Final line search alpha, max atom move = 2.51597e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01375 | 0.01375 | 0.01375 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.10 Other | | 0.001342 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8869 -515.8419 -515.8419 68.752976 589.54488 -490.36653 107.08057 -515.8419 0 8874 -515.84406 -515.84406 100.08253 -8.8222423 29.974554 279.09527 -515.84406 0 Loop time of 0.0180392 on 1 procs for 5 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.84189812 -515.84405662 -515.84405662 Force two-norm initial, final = 0.669749 0.23193 Force max component initial, final = 0.465756 0.220499 Final line search alpha, max atom move = 1.68158e-07 3.70786e-08 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015249 | 0.015249 | 0.015249 | 0.0 | 84.53 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 4.39 Comm | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001446 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8874 -515.88958 -515.88958 -67.156725 190.53953 -351.08549 -40.924211 -515.88958 0 8876 -515.88977 -515.88977 115.00872 120.98213 117.01253 107.03149 -515.88977 0 Loop time of 0.015007 on 1 procs for 2 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.889576376 -515.889770795 -515.889770795 Force two-norm initial, final = 0.346299 0.209008 Force max component initial, final = 0.277355 0.0955563 Final line search alpha, max atom move = 2.64899e-07 2.53127e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01335 | 0.01335 | 0.01335 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001231 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8876 -515.93072 -515.93072 -8.0106179 444.89579 -289.36192 -179.56573 -515.93072 0 8883 -515.93281 -515.93281 70.486861 121.36782 89.323092 0.76967709 -515.93281 0 Loop time of 0.0210371 on 1 procs for 7 steps with 116 atoms 114.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.930715246 -515.932805397 -515.932805397 Force two-norm initial, final = 0.502004 0.139668 Force max component initial, final = 0.351429 0.0958472 Final line search alpha, max atom move = 5.03213e-07 4.82315e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016402 | 0.016402 | 0.016402 | 0.0 | 77.97 Neigh | 0.0023577 | 0.0023577 | 0.0023577 | 0.0 | 11.21 Comm | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.06 Other | | 0.001573 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8883 -515.96048 -515.96048 13.633767 570.36067 -336.62848 -192.83089 -515.96048 0 8886 -515.96072 -515.96072 127.99087 112.87024 197.59374 73.508625 -515.96072 0 Loop time of 0.0176868 on 1 procs for 3 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.960476869 -515.9607195 -515.9607195 Force two-norm initial, final = 0.553984 0.213296 Force max component initial, final = 0.450503 0.156098 Final line search alpha, max atom move = 2.19274e-07 3.42281e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014977 | 0.014977 | 0.014977 | 0.0 | 84.68 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 4.36 Comm | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.13 Other | | 0.001385 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8886 -515.96458 -515.96458 126.97973 562.84857 -212.95302 31.043629 -515.96458 0 8887 -515.96458 -515.96458 126.97973 562.84857 -212.95302 31.043629 -515.96458 0 Loop time of 0.015512 on 1 procs for 1 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.964580798 -515.964580798 -515.964580798 Force two-norm initial, final = 0.487744 0.487744 Force max component initial, final = 0.44454 0.44454 Final line search alpha, max atom move = 4.29062e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013817 | 0.013817 | 0.013817 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.12 Other | | 0.001246 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8887 -515.93834 -515.93834 189.27674 954.24701 -588.647 202.23021 -515.93834 0 8888 -515.93834 -515.93834 189.27674 954.24701 -588.647 202.23021 -515.93834 0 Loop time of 0.016212 on 1 procs for 1 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 = -515.938342163 -515.938342163 -515.938342163 Force two-norm initial, final = 0.902984 0.902984 Force max component initial, final = 0.753667 0.753667 Final line search alpha, max atom move = 1.26538e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01441 | 0.01441 | 0.01441 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001348 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8888 -515.87927 -515.87927 337.12474 1276.1746 -913.4412 648.64079 -515.87927 0 8891 -515.87943 -515.87943 63.443354 132.66052 17.717767 39.951775 -515.87943 0 Loop time of 0.0176911 on 1 procs for 3 steps with 116 atoms 113.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.879265614 -515.879433113 -515.879433113 Force two-norm initial, final = 1.3507 0.190664 Force max component initial, final = 1.00793 0.104739 Final line search alpha, max atom move = 1.7944e-07 1.87943e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015678 | 0.015678 | 0.015678 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.13 Other | | 0.001508 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8891 -515.78781 -515.78781 315.34254 388.32805 -248.96191 806.66148 -515.78781 0 8900 -515.79266 -515.79266 -473.88431 -797.11118 117.28788 -741.82962 -515.79266 0 8904 -515.79301 -515.79301 24.787211 19.779146 -4.7289562 59.311442 -515.79301 0 Loop time of 0.0285819 on 1 procs for 13 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 = -515.787811171 -515.79301017 -515.79301017 Force two-norm initial, final = 0.834529 0.106736 Force max component initial, final = 0.637203 0.0468496 Final line search alpha, max atom move = 8.14243e-07 3.8147e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021563 | 0.021563 | 0.021563 | 0.0 | 75.44 Neigh | 0.0038078 | 0.0038078 | 0.0038078 | 0.0 | 13.32 Comm | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 3.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.002159 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8904 -515.67815 -515.67815 374.51308 198.98639 -185.08629 1109.6391 -515.67815 0 8919 -515.68501 -515.68501 158.33561 96.966045 -11.699433 389.74022 -515.68501 0 Loop time of 0.032562 on 1 procs for 15 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 = -515.678154607 -515.685005474 -515.685005474 Force two-norm initial, final = 0.987445 0.332441 Force max component initial, final = 0.87674 0.307923 Final line search alpha, max atom move = 5.83723e-08 1.79742e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023036 | 0.023036 | 0.023036 | 0.0 | 70.75 Neigh | 0.0060785 | 0.0060785 | 0.0060785 | 0.0 | 18.67 Comm | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.00223 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8919 -515.55609 -515.55609 557.54721 163.93296 -128.206 1636.9147 -515.55609 0 8928 -515.56303 -515.56303 761.06101 1183.4049 87.193201 1012.585 -515.56303 0 Loop time of 0.0294981 on 1 procs for 9 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 = -515.556089727 -515.563028205 -515.563028205 Force two-norm initial, final = 1.35586 1.2391 Force max component initial, final = 1.29367 0.935644 Final line search alpha, max atom move = 5.99707e-09 5.61112e-09 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021759 | 0.021759 | 0.021759 | 0.0 | 73.76 Neigh | 0.0045388 | 0.0045388 | 0.0045388 | 0.0 | 15.39 Comm | 0.001039 | 0.001039 | 0.001039 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002135 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8928 -515.4232 -515.4232 1182.9908 1118.8877 10.368145 2419.7165 -515.4232 0 8951 -515.43733 -515.43733 48.025527 -31.862758 130.41345 45.525883 -515.43733 0 Loop time of 0.0453899 on 1 procs for 23 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.423202002 -515.437325782 -515.437325782 Force two-norm initial, final = 2.16851 0.173924 Force max component initial, final = 1.91232 0.103173 Final line search alpha, max atom move = 3.69737e-07 3.8147e-08 Iterations, force evaluations = 23 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030885 | 0.030885 | 0.030885 | 0.0 | 68.04 Neigh | 0.0095844 | 0.0095844 | 0.0095844 | 0.0 | 21.12 Comm | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 3.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.09 Other | | 0.003125 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8951 -515.29799 -515.29799 443.08151 -225.89074 88.571191 1466.5641 -515.29799 0 8979 -515.31356 -515.31356 210.34831 26.699547 417.40606 186.93933 -515.31356 0 Loop time of 0.0473361 on 1 procs for 28 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.297993642 -515.313560615 -515.313560615 Force two-norm initial, final = 1.28471 0.392345 Force max component initial, final = 1.15998 0.33027 Final line search alpha, max atom move = 5.21852e-08 1.72352e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031625 | 0.031625 | 0.031625 | 0.0 | 66.81 Neigh | 0.010716 | 0.010716 | 0.010716 | 0.0 | 22.64 Comm | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.06 Other | | 0.003164 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8979 -515.18018 -515.18018 568.56117 -256.04031 409.86383 1551.86 -515.18018 0 8995 -515.19034 -515.19034 137.31862 195.14612 -253.43622 470.24597 -515.19034 0 Loop time of 0.0353658 on 1 procs for 16 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.18017549 -515.190343926 -515.190343926 Force two-norm initial, final = 1.38191 0.465504 Force max component initial, final = 1.22787 0.372098 Final line search alpha, max atom move = 5.12593e-08 1.90735e-08 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025739 | 0.025739 | 0.025739 | 0.0 | 72.78 Neigh | 0.005873 | 0.005873 | 0.005873 | 0.0 | 16.61 Comm | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.08 Other | | 0.002458 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8995 -515.17739 -515.17739 174.56352 201.09012 -296.01385 618.61428 -515.17739 0 8996 -515.17739 -515.17739 174.56352 201.09012 -296.01385 618.61428 -515.17739 0 Loop time of 0.0293779 on 1 procs for 1 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 = -515.177390329 -515.177390329 -515.177390329 Force two-norm initial, final = 0.578024 0.578024 Force max component initial, final = 0.489656 0.489656 Final line search alpha, max atom move = 1.94764e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026721 | 0.026721 | 0.026721 | 0.0 | 90.96 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 2.59 Comm | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.06 Other | | 0.001358 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8996 -515.05008 -515.05008 516.67519 -115.26403 -260.45416 1925.7438 -515.05008 0 9000 -515.05308 -515.05308 -1989.1177 -3023.2125 -2748.698 -195.4427 -515.05308 0 9006 -515.05901 -515.05901 -94.711847 134.32036 -356.79026 -61.665641 -515.05901 0 Loop time of 0.027092 on 1 procs for 10 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 = -515.050076703 -515.059014089 -515.059014089 Force two-norm initial, final = 1.59606 0.355722 Force max component initial, final = 1.5243 0.282539 Final line search alpha, max atom move = 7.02823e-08 1.98575e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020242 | 0.020242 | 0.020242 | 0.0 | 74.72 Neigh | 0.0038922 | 0.0038922 | 0.0038922 | 0.0 | 14.37 Comm | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 3.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.001941 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9006 -514.94027 -514.94027 254.59662 -126.09156 -291.98788 1181.8693 -514.94027 0 9016 -514.95333 -514.95333 560.86637 360.90312 890.17792 431.51807 -514.95333 0 Loop time of 0.0264251 on 1 procs for 10 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.940269092 -514.953326313 -514.953326313 Force two-norm initial, final = 1.09522 0.859375 Force max component initial, final = 0.935942 0.705183 Final line search alpha, max atom move = 9.9254e-09 6.99922e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021167 | 0.021167 | 0.021167 | 0.0 | 80.10 Neigh | 0.002301 | 0.002301 | 0.002301 | 0.0 | 8.71 Comm | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.10 Other | | 0.002045 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 6 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9016 -514.85329 -514.85329 918.29933 254.04533 966.89427 1533.9584 -514.85329 0 9028 -514.86067 -514.86067 167.21852 138.86763 104.26039 258.52754 -514.86067 0 Loop time of 0.0287399 on 1 procs for 12 steps with 116 atoms 111.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.853292582 -514.860668144 -514.860668144 Force two-norm initial, final = 1.49861 0.362329 Force max component initial, final = 1.21484 0.204779 Final line search alpha, max atom move = 8.90905e-08 1.82439e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021749 | 0.021749 | 0.021749 | 0.0 | 75.67 Neigh | 0.0039535 | 0.0039535 | 0.0039535 | 0.0 | 13.76 Comm | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.00204 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9028 -514.77573 -514.77573 538.34002 172.04368 181.72727 1261.2491 -514.77573 0 9046 -514.78656 -514.78656 357.29972 162.88596 154.3957 754.6175 -514.78656 0 Loop time of 0.044322 on 1 procs for 18 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 = -514.775729719 -514.786561532 -514.786561532 Force two-norm initial, final = 1.13314 0.667039 Force max component initial, final = 0.999393 0.598009 Final line search alpha, max atom move = 1.59475e-08 9.53674e-09 Iterations, force evaluations = 18 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028717 | 0.028717 | 0.028717 | 0.0 | 64.79 Neigh | 0.01101 | 0.01101 | 0.01101 | 0.0 | 24.84 Comm | 0.0017548 | 0.0017548 | 0.0017548 | 0.0 | 3.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.09 Other | | 0.002802 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9046 -514.72281 -514.72281 687.48013 269.15857 222.33438 1570.9474 -514.72281 0 9053 -514.72794 -514.72794 28.581828 66.183912 50.398013 -30.836442 -514.72794 0 Loop time of 0.0265889 on 1 procs for 7 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.722808485 -514.727935004 -514.727935004 Force two-norm initial, final = 1.33984 0.219574 Force max component initial, final = 1.24512 0.0605102 Final line search alpha, max atom move = 1.99785e-07 1.20891e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018922 | 0.018922 | 0.018922 | 0.0 | 71.17 Neigh | 0.0047517 | 0.0047517 | 0.0047517 | 0.0 | 17.87 Comm | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.001896 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9053 -514.68547 -514.68547 269.21009 162.52594 97.20034 547.90399 -514.68547 0 9054 -514.68547 -514.68547 269.21009 162.52594 97.20034 547.90399 -514.68547 0 Loop time of 0.0159981 on 1 procs for 1 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 = -514.685467382 -514.685467382 -514.685467382 Force two-norm initial, final = 0.517531 0.517531 Force max component initial, final = 0.434484 0.434484 Final line search alpha, max atom move = 4.38992e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013443 | 0.013443 | 0.013443 | 0.0 | 84.03 Neigh | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 4.83 Comm | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.001259 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9054 -514.66114 -514.66114 407.4063 218.92176 118.47812 884.81903 -514.66114 0 9057 -514.6612 -514.6612 171.78656 43.138921 -32.514184 504.73493 -514.6612 0 Loop time of 0.02124 on 1 procs for 3 steps with 116 atoms 113.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.661137944 -514.661203191 -514.661203191 Force two-norm initial, final = 0.786342 0.499275 Force max component initial, final = 0.701655 0.400264 Final line search alpha, max atom move = 4.76523e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01653 | 0.01653 | 0.01653 | 0.0 | 77.82 Neigh | 0.0023701 | 0.0023701 | 0.0023701 | 0.0 | 11.16 Comm | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.00161 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9057 -514.65637 -514.65637 199.62769 65.595695 -40.512469 573.79985 -514.65637 0 9065 -514.66299 -514.66299 234.84775 405.59129 310.03476 -11.082802 -514.66299 0 Loop time of 0.0258238 on 1 procs for 8 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 = -514.656374671 -514.66298989 -514.66298989 Force two-norm initial, final = 0.55337 0.514967 Force max component initial, final = 0.455081 0.321761 Final line search alpha, max atom move = 3.04912e-08 9.81086e-09 Iterations, force evaluations = 8 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020529 | 0.020529 | 0.020529 | 0.0 | 79.50 Neigh | 0.0023718 | 0.0023718 | 0.0023718 | 0.0 | 9.18 Comm | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.002064 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9065 -514.67592 -514.67592 151.4082 391.22911 272.4316 -209.4361 -514.67592 0 9066 -514.67592 -514.67592 151.4082 391.22911 272.4316 -209.4361 -514.67592 0 Loop time of 0.0157821 on 1 procs for 1 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.675920398 -514.675920398 -514.675920398 Force two-norm initial, final = 0.542465 0.542465 Force max component initial, final = 0.310363 0.310363 Final line search alpha, max atom move = 3.07277e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013949 | 0.013949 | 0.013949 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.10 Other | | 0.001351 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9066 -514.70526 -514.70526 -43.799035 330.69957 207.24763 -669.34431 -514.70526 0 9067 -514.70526 -514.70526 -43.799035 330.69957 207.24763 -669.34431 -514.70526 0 Loop time of 0.017297 on 1 procs for 1 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 = -514.705261006 -514.705261006 -514.705261006 Force two-norm initial, final = 0.756763 0.756763 Force max component initial, final = 0.530992 0.530992 Final line search alpha, max atom move = 1.79602e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014579 | 0.014579 | 0.014579 | 0.0 | 84.29 Neigh | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 4.50 Comm | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001388 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9067 -514.74953 -514.74953 -337.55532 227.0241 121.78875 -1361.4788 -514.74953 0 9071 -514.74999 -514.74999 407.24843 387.52034 368.42406 465.8009 -514.74999 0 Loop time of 0.0497818 on 1 procs for 4 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 = -514.749529313 -514.74999151 -514.74999151 Force two-norm initial, final = 1.24922 0.815815 Force max component initial, final = 1.08006 0.369576 Final line search alpha, max atom move = 1.29023e-08 4.76837e-09 Iterations, force evaluations = 4 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041634 | 0.041634 | 0.041634 | 0.0 | 83.63 Neigh | 0.0024145 | 0.0024145 | 0.0024145 | 0.0 | 4.85 Comm | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.12 Other | | 0.004119 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9071 -514.80763 -514.80763 47.512897 278.5894 271.95232 -408.00303 -514.80763 0 9077 -514.82844 -514.82844 154.8942 186.83881 190.51928 87.324493 -514.82844 0 Loop time of 0.0229681 on 1 procs for 6 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.807626005 -514.828441575 -514.828441575 Force two-norm initial, final = 0.912192 0.323971 Force max component initial, final = 0.323529 0.151033 Final line search alpha, max atom move = 7.4878e-08 1.1309e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018048 | 0.018048 | 0.018048 | 0.0 | 78.58 Neigh | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 10.49 Comm | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.06 Other | | 0.001745 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9077 -514.90914 -514.90914 -245.99169 181.69223 87.375422 -1007.0427 -514.90914 0 9079 -514.90933 -514.90933 264.38384 283.99788 259.53028 249.62335 -514.90933 0 Loop time of 0.0184059 on 1 procs for 2 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.909140832 -514.909326307 -514.909326307 Force two-norm initial, final = 0.890085 0.511915 Force max component initial, final = 0.798241 0.22503 Final line search alpha, max atom move = 3.54107e-08 7.96849e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015661 | 0.015661 | 0.015661 | 0.0 | 85.08 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 4.22 Comm | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001408 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9079 -514.99726 -514.99726 -110.81808 402.27893 161.60369 -896.33687 -514.99726 0 9085 -515.01386 -515.01386 77.422484 365.68485 -112.25244 -21.164952 -515.01386 0 Loop time of 0.0214031 on 1 procs for 6 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.997264114 -515.01386479 -515.01386479 Force two-norm initial, final = 0.995994 0.398998 Force max component initial, final = 0.710279 0.289677 Final line search alpha, max atom move = 5.05156e-08 1.46332e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018227 | 0.018227 | 0.018227 | 0.0 | 85.16 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 3.54 Comm | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.06 Other | | 0.001757 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9085 -515.11592 -515.11592 -295.07757 604.98342 -195.13244 -1295.0837 -515.11592 0 9095 -515.12955 -515.12955 202.74695 5.6005089 132.08377 470.55658 -515.12955 0 Loop time of 0.0287042 on 1 procs for 10 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 = -515.115919052 -515.129548275 -515.129548275 Force two-norm initial, final = 1.23378 0.460242 Force max component initial, final = 1.02588 0.372792 Final line search alpha, max atom move = 4.7523e-08 1.77162e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021832 | 0.021832 | 0.021832 | 0.0 | 76.06 Neigh | 0.0038781 | 0.0038781 | 0.0038781 | 0.0 | 13.51 Comm | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.002002 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9095 -515.24417 -515.24417 -205.83681 265.05931 72.696495 -955.26624 -515.24417 0 9100 -515.25446 -515.25446 -381.48366 -100.98761 124.98489 -1168.4483 -515.25446 0 9102 -515.25482 -515.25482 245.32325 294.49933 375.31315 66.157273 -515.25482 0 Loop time of 0.0257199 on 1 procs for 7 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.244171212 -515.254821162 -515.254821162 Force two-norm initial, final = 0.864582 0.462769 Force max component initial, final = 0.756285 0.297044 Final line search alpha, max atom move = 3.01522e-08 8.95654e-09 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019781 | 0.019781 | 0.019781 | 0.0 | 76.91 Neigh | 0.0031111 | 0.0031111 | 0.0031111 | 0.0 | 12.10 Comm | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 3.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001921 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9102 -515.37773 -515.37773 -214.85044 490.42683 349.42448 -1484.4026 -515.37773 0 9104 -515.37829 -515.37829 225.48271 248.26686 213.98502 214.19623 -515.37829 0 Loop time of 0.018014 on 1 procs for 2 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 = -515.377732454 -515.37829123 -515.37829123 Force two-norm initial, final = 1.3077 0.447082 Force max component initial, final = 1.17462 0.196366 Final line search alpha, max atom move = 4.04959e-08 7.95202e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015264 | 0.015264 | 0.015264 | 0.0 | 84.73 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 4.25 Comm | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.08 Other | | 0.001428 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9104 -515.49121 -515.49121 -245.48127 321.6875 205.28867 -1263.42 -515.49121 0 9131 -515.53012 -515.53012 202.4091 258.02724 220.9968 128.20326 -515.53012 0 Loop time of 0.052042 on 1 procs for 27 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 = -515.491213976 -515.530115862 -515.530115862 Force two-norm initial, final = 1.22158 0.370569 Force max component initial, final = 0.999496 0.203951 Final line search alpha, max atom move = 8.25367e-08 1.68335e-08 Iterations, force evaluations = 27 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033916 | 0.033916 | 0.033916 | 0.0 | 65.17 Neigh | 0.012725 | 0.012725 | 0.012725 | 0.0 | 24.45 Comm | 0.0020177 | 0.0020177 | 0.0020177 | 0.0 | 3.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.09 Other | | 0.003335 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9131 -515.66091 -515.66091 -347.63868 203.57198 276.87638 -1523.3644 -515.66091 0 9137 -515.66859 -515.66859 -47.198817 217.21242 135.02289 -493.83176 -515.66859 0 Loop time of 0.0241151 on 1 procs for 6 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 = -515.660908138 -515.668588823 -515.668588823 Force two-norm initial, final = 1.32736 0.479075 Force max component initial, final = 1.20425 0.390421 Final line search alpha, max atom move = 4.88536e-08 1.90735e-08 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01879 | 0.01879 | 0.01879 | 0.0 | 77.92 Neigh | 0.0027158 | 0.0027158 | 0.0027158 | 0.0 | 11.26 Comm | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.001756 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9137 -515.79007 -515.79007 -580.39776 24.965903 231.83842 -1997.9976 -515.79007 0 9139 -515.79074 -515.79074 417.68739 527.01166 592.44926 133.60124 -515.79074 0 Loop time of 0.0182171 on 1 procs for 2 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.790073897 -515.790741174 -515.790741174 Force two-norm initial, final = 1.63572 0.743663 Force max component initial, final = 1.57903 0.467914 Final line search alpha, max atom move = 1.90518e-08 8.91459e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015391 | 0.015391 | 0.015391 | 0.0 | 84.49 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 4.36 Comm | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.09 Other | | 0.001469 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9139 -515.88877 -515.88877 -33.351491 237.58008 727.24442 -1064.879 -515.88877 0 9149 -515.91299 -515.91299 336.96749 344.41561 -33.953651 700.4405 -515.91299 0 Loop time of 0.0295401 on 1 procs for 10 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 = -515.888770286 -515.91298792 -515.91298792 Force two-norm initial, final = 1.22379 0.73756 Force max component initial, final = 0.841101 0.553425 Final line search alpha, max atom move = 1.72322e-08 9.53674e-09 Iterations, force evaluations = 10 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023167 | 0.023167 | 0.023167 | 0.0 | 78.43 Neigh | 0.0031023 | 0.0031023 | 0.0031023 | 0.0 | 10.50 Comm | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002242 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9149 -516.0006 -516.0006 28.590773 26.862967 264.76448 -205.85513 -516.0006 0 9160 -516.0186 -516.0186 336.77781 828.30452 -223.1344 405.16332 -516.0186 0 Loop time of 0.0293732 on 1 procs for 11 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 = -516.000601439 -516.018599546 -516.018599546 Force two-norm initial, final = 0.41478 0.773615 Force max component initial, final = 0.209041 0.654019 Final line search alpha, max atom move = 1.48581e-08 9.7175e-09 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022399 | 0.022399 | 0.022399 | 0.0 | 76.26 Neigh | 0.0038819 | 0.0038819 | 0.0038819 | 0.0 | 13.22 Comm | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.08 Other | | 0.002068 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9160 -516.07331 -516.07331 181.58216 464.20002 173.04155 -92.495096 -516.07331 0 9161 -516.07331 -516.07331 181.58216 464.20002 173.04155 -92.495096 -516.07331 0 Loop time of 0.0156131 on 1 procs for 1 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.073314541 -516.073314541 -516.073314541 Force two-norm initial, final = 0.443376 0.443376 Force max component initial, final = 0.366416 0.366416 Final line search alpha, max atom move = 5.20543e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013878 | 0.013878 | 0.013878 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001275 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9161 -516.09076 -516.09076 134.78968 30.667308 613.3173 -239.61556 -516.09076 0 9186 -516.10962 -516.10962 901.8691 495.66904 1205.8307 1004.1076 -516.10962 0 Loop time of 0.0454228 on 1 procs for 25 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.090762747 -516.109622155 -516.109622155 Force two-norm initial, final = 0.562011 1.30677 Force max component initial, final = 0.484121 0.951446 Final line search alpha, max atom move = 6.18062e-09 5.88053e-09 Iterations, force evaluations = 25 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03532 | 0.03532 | 0.03532 | 0.0 | 77.76 Neigh | 0.0051572 | 0.0051572 | 0.0051572 | 0.0 | 11.35 Comm | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.00341 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 13 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9186 -516.09281 -516.09281 934.38455 -48.135119 1713.9845 1137.3043 -516.09281 0 9195 -516.09405 -516.09405 17.580254 44.082623 71.319673 -62.661532 -516.09405 0 Loop time of 0.025013 on 1 procs for 9 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 = -516.09281161 -516.094049355 -516.094049355 Force two-norm initial, final = 1.63136 0.118894 Force max component initial, final = 1.35228 0.0562673 Final line search alpha, max atom move = 6.40685e-07 3.60496e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020588 | 0.020588 | 0.020588 | 0.0 | 82.31 Neigh | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 6.49 Comm | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.001972 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19592 ave 19592 max 19592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19592 Ave neighs/atom = 168.897 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9195 -516.05118 -516.05118 128.63271 -456.30963 560.50582 281.70195 -516.05118 0 9198 -516.05142 -516.05142 8.7902468 68.72827 -16.70109 -25.656439 -516.05142 0 Loop time of 0.0182459 on 1 procs for 3 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.051182827 -516.051421443 -516.051421443 Force two-norm initial, final = 0.622337 0.124267 Force max component initial, final = 0.442449 0.0542717 Final line search alpha, max atom move = 6.22962e-07 3.38092e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015338 | 0.015338 | 0.015338 | 0.0 | 84.06 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 4.22 Comm | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001546 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9198 -515.99278 -515.99278 208.40204 -300.40239 449.68258 475.92595 -515.99278 0 9199 -515.99278 -515.99278 208.40204 -300.40239 449.68258 475.92595 -515.99278 0 Loop time of 0.0167122 on 1 procs for 1 steps with 116 atoms 119.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.992776412 -515.992776412 -515.992776412 Force two-norm initial, final = 0.611796 0.611796 Force max component initial, final = 0.375708 0.375708 Final line search alpha, max atom move = 2.53834e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014017 | 0.014017 | 0.014017 | 0.0 | 83.87 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 4.62 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.12 Other | | 0.001351 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9199 -515.92885 -515.92885 468.78801 -525.11464 871.80395 1059.6747 -515.92885 0 9200 -515.9289 -515.9289 -455.40658 -670.21356 -298.55791 -397.44828 -515.9289 0 9206 -515.93368 -515.93368 306.21865 79.781417 693.97019 144.90436 -515.93368 0 Loop time of 0.0220811 on 1 procs for 7 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 = -515.928850519 -515.933684086 -515.933684086 Force two-norm initial, final = 1.22002 0.586555 Force max component initial, final = 0.836534 0.547896 Final line search alpha, max atom move = 3.14285e-08 1.72195e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018024 | 0.018024 | 0.018024 | 0.0 | 81.63 Neigh | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 7.19 Comm | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 3.20 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.05 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.07 Other | | 0.001735 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9206 -515.87683 -515.87683 566.01936 -44.557782 1028.0177 714.59816 -515.87683 0 9207 -515.87683 -515.87683 566.01936 -44.557782 1028.0177 714.59816 -515.87683 0 Loop time of 0.0161331 on 1 procs for 1 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 = -515.876832158 -515.876832158 -515.876832158 Force two-norm initial, final = 1.00895 1.00895 Force max component initial, final = 0.81164 0.81164 Final line search alpha, max atom move = 1.175e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014269 | 0.014269 | 0.014269 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.14 Other | | 0.001341 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9207 -515.8282 -515.8282 781.91232 -160.73228 1283.0265 1223.4428 -515.8282 0 9208 -515.8282 -515.8282 781.91232 -160.73228 1283.0265 1223.4428 -515.8282 0 Loop time of 0.0177789 on 1 procs for 1 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 = -515.828200208 -515.828200208 -515.828200208 Force two-norm initial, final = 1.43529 1.43529 Force max component initial, final = 1.01297 1.01297 Final line search alpha, max atom move = 4.7073e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014962 | 0.014962 | 0.014962 | 0.0 | 84.16 Neigh | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 4.29 Comm | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001463 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9208 -515.79104 -515.79104 938.12224 -262.96198 1448.8677 1628.461 -515.79104 0 9222 -515.8004 -515.8004 115.92266 26.279254 196.74213 124.74659 -515.8004 0 Loop time of 0.0286958 on 1 procs for 14 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 = -515.791044242 -515.800400375 -515.800400375 Force two-norm initial, final = 1.77228 0.225616 Force max component initial, final = 1.2857 0.155366 Final line search alpha, max atom move = 2.4553e-07 3.8147e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022313 | 0.022313 | 0.022313 | 0.0 | 77.76 Neigh | 0.0030928 | 0.0030928 | 0.0030928 | 0.0 | 10.78 Comm | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.09 Other | | 0.002288 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9222 -515.77864 -515.77864 237.1067 -17.518088 272.23323 456.60495 -515.77864 0 9223 -515.77864 -515.77864 237.1067 -17.518088 272.23323 456.60495 -515.77864 0 Loop time of 0.0188789 on 1 procs for 1 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778644587 -515.778644587 -515.778644587 Force two-norm initial, final = 0.44899 0.44899 Force max component initial, final = 0.360691 0.360691 Final line search alpha, max atom move = 5.28804e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015781 | 0.015781 | 0.015781 | 0.0 | 83.59 Neigh | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 4.07 Comm | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001729 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9223 -515.77068 -515.77068 310.54532 0.54971164 259.964 671.12226 -515.77068 0 9224 -515.77068 -515.77068 310.54532 0.54971164 259.964 671.12226 -515.77068 0 Loop time of 0.0163491 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.770681457 -515.770681457 -515.770681457 Force two-norm initial, final = 0.59266 0.59266 Force max component initial, final = 0.530147 0.530147 Final line search alpha, max atom move = 1.79889e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013705 | 0.013705 | 0.013705 | 0.0 | 83.83 Neigh | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 4.69 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001325 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9224 -515.7768 -515.7768 332.94348 76.309702 160.17122 762.34953 -515.7768 0 9225 -515.7768 -515.7768 332.94348 76.309702 160.17122 762.34953 -515.7768 0 Loop time of 0.016722 on 1 procs for 1 steps with 116 atoms 119.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.776796101 -515.776796101 -515.776796101 Force two-norm initial, final = 0.637648 0.637648 Force max component initial, final = 0.602211 0.602211 Final line search alpha, max atom move = 1.58362e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014002 | 0.014002 | 0.014002 | 0.0 | 83.73 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 4.73 Comm | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001365 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9225 -515.79633 -515.79633 293.53624 181.05807 -26.541164 726.09181 -515.79633 0 9226 -515.79633 -515.79633 293.53624 181.05807 -26.541164 726.09181 -515.79633 0 Loop time of 0.0168128 on 1 procs for 1 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 = -515.796330592 -515.796330592 -515.796330592 Force two-norm initial, final = 0.610036 0.610036 Force max component initial, final = 0.573569 0.573569 Final line search alpha, max atom move = 3.3254e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0138 | 0.0138 | 0.0138 | 0.0 | 82.08 Neigh | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 6.03 Comm | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001427 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9226 -515.82768 -515.82768 187.30558 288.28509 -294.55177 568.18341 -515.82768 0 9228 -515.82768 -515.82768 187.27293 288.24883 -294.55008 568.12003 -515.82768 0 Loop time of 0.0326612 on 1 procs for 2 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.827675925 -515.82767594 -515.82767594 Force two-norm initial, final = 0.586813 0.586763 Force max component initial, final = 0.448831 0.448781 Final line search alpha, max atom move = 2.12503e-08 9.53674e-09 Iterations, force evaluations = 2 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027228 | 0.027228 | 0.027228 | 0.0 | 83.36 Neigh | 0.0015917 | 0.0015917 | 0.0015917 | 0.0 | 4.87 Comm | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.00279 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9228 -515.86771 -515.86771 34.3842 411.49627 -631.91228 323.56861 -515.86771 0 9235 -515.8704 -515.8704 8.9525072 36.917997 36.026932 -46.087407 -515.8704 0 Loop time of 0.0228379 on 1 procs for 7 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 = -515.867705749 -515.870398613 -515.870398613 Force two-norm initial, final = 0.707949 0.138168 Force max component initial, final = 0.499173 0.0364009 Final line search alpha, max atom move = 5.23984e-07 1.90735e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017872 | 0.017872 | 0.017872 | 0.0 | 78.26 Neigh | 0.0023906 | 0.0023906 | 0.0023906 | 0.0 | 10.47 Comm | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.001775 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9235 -515.91564 -515.91564 -143.87856 270.54161 -366.77813 -335.39917 -515.91564 0 9237 -515.91591 -515.91591 145.48361 231.16605 76.170081 129.1147 -515.91591 0 Loop time of 0.0169261 on 1 procs for 2 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.915637901 -515.915914633 -515.915914633 Force two-norm initial, final = 0.46327 0.249074 Force max component initial, final = 0.28973 0.182556 Final line search alpha, max atom move = 1.62285e-07 2.96262e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014332 | 0.014332 | 0.014332 | 0.0 | 84.67 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 4.55 Comm | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001262 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9237 -515.9556 -515.9556 42.368925 602.6435 -357.7042 -117.83252 -515.9556 0 9242 -515.95724 -515.95724 282.75703 463.96607 606.05694 -221.75191 -515.95724 0 Loop time of 0.0207009 on 1 procs for 5 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 = -515.955602559 -515.957235005 -515.957235005 Force two-norm initial, final = 0.59248 0.63344 Force max component initial, final = 0.475968 0.478772 Final line search alpha, max atom move = 1.97685e-08 9.46462e-09 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016834 | 0.016834 | 0.016834 | 0.0 | 81.32 Neigh | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 7.42 Comm | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001651 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9242 -515.98186 -515.98186 241.10887 950.32733 145.29236 -372.29308 -515.98186 0 9243 -515.98186 -515.98186 241.10887 950.32733 145.29236 -372.29308 -515.98186 0 Loop time of 0.0163469 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.981861227 -515.981861227 -515.981861227 Force two-norm initial, final = 0.818155 0.818155 Force max component initial, final = 0.750454 0.750454 Final line search alpha, max atom move = 1.2708e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014459 | 0.014459 | 0.014459 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.13 Other | | 0.001382 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9243 -515.98075 -515.98075 244.86605 1417.8977 -311.82866 -371.47086 -515.98075 0 9246 -515.98107 -515.98107 131.08876 259.61112 34.107348 99.547814 -515.98107 0 Loop time of 0.016624 on 1 procs for 3 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 = -515.980752924 -515.981065387 -515.981065387 Force two-norm initial, final = 1.18613 0.235533 Force max component initial, final = 1.11968 0.204915 Final line search alpha, max atom move = 1.5969e-07 3.27229e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014721 | 0.014721 | 0.014721 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.001417 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9246 -515.94831 -515.94831 189.51321 652.43428 -397.45624 313.56159 -515.94831 0 9247 -515.94831 -515.94831 189.51321 652.43428 -397.45624 313.56159 -515.94831 0 Loop time of 0.016191 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.948310694 -515.948310694 -515.948310694 Force two-norm initial, final = 0.659099 0.659099 Force max component initial, final = 0.515244 0.515244 Final line search alpha, max atom move = 1.85092e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014307 | 0.014307 | 0.014307 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.18 Other | | 0.001389 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9247 -515.88094 -515.88094 338.14315 974.34274 -775.34527 815.43198 -515.88094 0 9248 -515.88094 -515.88094 338.14315 974.34274 -775.34527 815.43198 -515.88094 0 Loop time of 0.0188069 on 1 procs for 1 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.880944411 -515.880944411 -515.880944411 Force two-norm initial, final = 1.19968 1.19968 Force max component initial, final = 0.769463 0.769463 Final line search alpha, max atom move = 6.19701e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016609 | 0.016609 | 0.016609 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.14 Other | | 0.001637 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9248 -515.77914 -515.77914 603.92488 1238.464 -1085.977 1659.2876 -515.77914 0 9259 -515.78875 -515.78875 121.84775 -258.77913 281.58899 342.7334 -515.78875 0 Loop time of 0.0307939 on 1 procs for 11 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 = -515.779135455 -515.788753153 -515.788753153 Force two-norm initial, final = 1.91576 0.433491 Force max component initial, final = 1.31038 0.270632 Final line search alpha, max atom move = 3.52387e-08 9.53674e-09 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023241 | 0.023241 | 0.023241 | 0.0 | 75.47 Neigh | 0.0039139 | 0.0039139 | 0.0039139 | 0.0 | 12.71 Comm | 0.001091 | 0.001091 | 0.001091 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.002523 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9259 -515.66554 -515.66554 487.93704 -68.497843 71.853617 1460.4553 -515.66554 0 9291 -515.67858 -515.67858 1.4024491 5.0393973 -34.123522 33.291472 -515.67858 0 Loop time of 0.061059 on 1 procs for 32 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 = -515.665541403 -515.6785815 -515.6785815 Force two-norm initial, final = 1.25058 0.0819263 Force max component initial, final = 1.15378 0.0269686 Final line search alpha, max atom move = 1.4145e-06 3.8147e-08 Iterations, force evaluations = 32 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040076 | 0.040076 | 0.040076 | 0.0 | 65.64 Neigh | 0.013749 | 0.013749 | 0.013749 | 0.0 | 22.52 Comm | 0.003083 | 0.003083 | 0.003083 | 0.0 | 5.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.09 Other | | 0.004098 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9291 -515.54588 -515.54588 411.66435 78.754232 -158.64807 1314.8869 -515.54588 0 9300 -515.5524 -515.5524 658.60842 921.81336 175.75649 878.25542 -515.5524 0 Loop time of 0.0280731 on 1 procs for 9 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 = -515.545881548 -515.552401452 -515.552401452 Force two-norm initial, final = 1.11825 1.02452 Force max component initial, final = 1.03927 0.728801 Final line search alpha, max atom move = 6.71722e-09 4.89552e-09 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020406 | 0.020406 | 0.020406 | 0.0 | 72.69 Neigh | 0.004642 | 0.004642 | 0.004642 | 0.0 | 16.54 Comm | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.001977 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9300 -515.40915 -515.40915 1084.776 851.60274 91.643223 2311.082 -515.40915 0 9336 -515.42918 -515.42918 56.6998 20.800444 127.87335 21.425607 -515.42918 0 Loop time of 0.0539451 on 1 procs for 36 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.409152243 -515.429179302 -515.429179302 Force two-norm initial, final = 2.02052 0.118373 Force max component initial, final = 1.82659 0.101162 Final line search alpha, max atom move = 7.54177e-07 7.62939e-08 Iterations, force evaluations = 36 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036589 | 0.036589 | 0.036589 | 0.0 | 67.83 Neigh | 0.011551 | 0.011551 | 0.011551 | 0.0 | 21.41 Comm | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.003649 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9336 -515.29437 -515.29437 436.80978 -176.61079 97.852283 1389.1879 -515.29437 0 9343 -515.30011 -515.30011 15.467773 56.972439 40.902064 -51.471184 -515.30011 0 Loop time of 0.0250189 on 1 procs for 7 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 = -515.294366149 -515.300108662 -515.300108662 Force two-norm initial, final = 1.18497 0.171607 Force max component initial, final = 1.09893 0.0523929 Final line search alpha, max atom move = 3.68145e-07 1.92882e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018576 | 0.018576 | 0.018576 | 0.0 | 74.25 Neigh | 0.0037992 | 0.0037992 | 0.0037992 | 0.0 | 15.19 Comm | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.00174 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9343 -515.16701 -515.16701 374.26674 -230.48751 45.018383 1308.2693 -515.16701 0 9361 -515.17671 -515.17671 112.61849 114.89197 139.26726 83.696255 -515.17671 0 Loop time of 0.040349 on 1 procs for 18 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 = -515.167014725 -515.176710045 -515.176710045 Force two-norm initial, final = 1.12403 0.198562 Force max component initial, final = 1.03529 0.110237 Final line search alpha, max atom move = 1.73023e-07 1.90735e-08 Iterations, force evaluations = 18 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02836 | 0.02836 | 0.02836 | 0.0 | 70.29 Neigh | 0.0076327 | 0.0076327 | 0.0076327 | 0.0 | 18.92 Comm | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.00284 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9361 -515.17021 -515.17021 131.9899 118.14664 119.73728 158.08577 -515.17021 0 9362 -515.17021 -515.17021 131.9899 118.14664 119.73728 158.08577 -515.17021 0 Loop time of 0.0158179 on 1 procs for 1 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.170209248 -515.170209248 -515.170209248 Force two-norm initial, final = 0.216887 0.216887 Force max component initial, final = 0.125142 0.125142 Final line search alpha, max atom move = 1.52415e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01324 | 0.01324 | 0.01324 | 0.0 | 83.70 Neigh | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 4.88 Comm | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001302 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9362 -515.04464 -515.04464 475.73735 -191.83629 168.52999 1450.5183 -515.04464 0 9373 -515.05195 -515.05195 187.31077 438.436 423.35377 -299.85745 -515.05195 0 Loop time of 0.030791 on 1 procs for 11 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.044636651 -515.051952373 -515.051952373 Force two-norm initial, final = 1.22491 0.565412 Force max component initial, final = 1.14824 0.347276 Final line search alpha, max atom move = 2.74615e-08 9.53674e-09 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021947 | 0.021947 | 0.021947 | 0.0 | 71.28 Neigh | 0.0055535 | 0.0055535 | 0.0055535 | 0.0 | 18.04 Comm | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002116 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9373 -514.93424 -514.93424 535.21315 181.23066 492.41624 931.99253 -514.93424 0 9386 -514.94466 -514.94466 135.98081 173.27883 118.36137 116.30223 -514.94466 0 Loop time of 0.031285 on 1 procs for 13 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.934241015 -514.9446565 -514.9446565 Force two-norm initial, final = 0.986705 0.310515 Force max component initial, final = 0.737983 0.137268 Final line search alpha, max atom move = 6.94755e-08 9.53674e-09 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023207 | 0.023207 | 0.023207 | 0.0 | 74.18 Neigh | 0.0046651 | 0.0046651 | 0.0046651 | 0.0 | 14.91 Comm | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002256 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9386 -514.84146 -514.84146 502.30606 60.503028 198.18016 1248.235 -514.84146 0 9398 -514.85208 -514.85208 240.48444 171.7696 207.5149 342.16881 -514.85208 0 Loop time of 0.0322359 on 1 procs for 12 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 = -514.841458596 -514.852078927 -514.852078927 Force two-norm initial, final = 1.13099 0.424843 Force max component initial, final = 0.988775 0.271047 Final line search alpha, max atom move = 5.03883e-08 1.36576e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022477 | 0.022477 | 0.022477 | 0.0 | 69.73 Neigh | 0.006381 | 0.006381 | 0.006381 | 0.0 | 19.79 Comm | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 3.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002153 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9398 -514.76738 -514.76738 611.47223 208.47292 283.58157 1342.3622 -514.76738 0 9400 -514.76786 -514.76786 82.489562 406.70288 364.33316 -523.56735 -514.76786 0 9425 -514.79083 -514.79083 83.533323 141.53081 79.055163 30.013991 -514.79083 0 Loop time of 0.055552 on 1 procs for 27 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.767376022 -514.790829273 -514.790829273 Force two-norm initial, final = 1.20099 0.178206 Force max component initial, final = 1.06365 0.112218 Final line search alpha, max atom move = 3.29522e-07 3.69784e-08 Iterations, force evaluations = 27 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035455 | 0.035455 | 0.035455 | 0.0 | 63.82 Neigh | 0.014144 | 0.014144 | 0.014144 | 0.0 | 25.46 Comm | 0.0022435 | 0.0022435 | 0.0022435 | 0.0 | 4.04 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.03 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.07 Other | | 0.003658 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 36 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9425 -514.73367 -514.73367 407.20027 266.74471 142.11156 812.74455 -514.73367 0 9428 -514.73369 -514.73369 305.62655 183.48634 70.793296 662.60001 -514.73369 0 Loop time of 0.0222881 on 1 procs for 3 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 = -514.733674545 -514.733693611 -514.733693611 Force two-norm initial, final = 0.720151 0.588453 Force max component initial, final = 0.644446 0.525402 Final line search alpha, max atom move = 1.81513e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017533 | 0.017533 | 0.017533 | 0.0 | 78.67 Neigh | 0.0023465 | 0.0023465 | 0.0023465 | 0.0 | 10.53 Comm | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.07 Other | | 0.00166 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9428 -514.6923 -514.6923 549.0331 284.84203 115.167 1247.0903 -514.6923 0 9435 -514.6966 -514.6966 262.57036 -68.394671 189.15055 666.9552 -514.6966 0 Loop time of 0.025317 on 1 procs for 7 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.692304696 -514.696597977 -514.696597977 Force two-norm initial, final = 1.07883 0.573021 Force max component initial, final = 0.988907 0.528952 Final line search alpha, max atom move = 3.6059e-08 1.90735e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01933 | 0.01933 | 0.01933 | 0.0 | 76.35 Neigh | 0.0032008 | 0.0032008 | 0.0032008 | 0.0 | 12.64 Comm | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001907 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9435 -514.6752 -514.6752 398.29639 -3.6564513 208.28858 990.25705 -514.6752 0 9437 -514.67522 -514.67522 195.43466 -115.31174 55.502403 646.11331 -514.67522 0 Loop time of 0.0189869 on 1 procs for 2 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.675203659 -514.675223654 -514.675223654 Force two-norm initial, final = 0.817702 0.545407 Force max component initial, final = 0.785489 0.512518 Final line search alpha, max atom move = 3.72152e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015346 | 0.015346 | 0.015346 | 0.0 | 80.83 Neigh | 0.00157 | 0.00157 | 0.00157 | 0.0 | 8.27 Comm | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001445 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9437 -514.67125 -514.67125 221.05559 -90.828401 46.227702 707.76746 -514.67125 0 9438 -514.67125 -514.67125 221.05559 -90.828401 46.227702 707.76746 -514.67125 0 Loop time of 0.016752 on 1 procs for 1 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 = -514.671250537 -514.671250537 -514.671250537 Force two-norm initial, final = 0.590046 0.590046 Force max component initial, final = 0.561479 0.561479 Final line search alpha, max atom move = 3.39701e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014096 | 0.014096 | 0.014096 | 0.0 | 84.15 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 4.82 Comm | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.08 Other | | 0.00132 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9438 -514.68491 -514.68491 132.63374 -105.77469 8.4705566 495.20536 -514.68491 0 9453 -514.68985 -514.68985 85.717708 93.843715 76.013247 87.296162 -514.68985 0 Loop time of 0.034997 on 1 procs for 15 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.68490982 -514.689848256 -514.689848256 Force two-norm initial, final = 0.428306 0.26308 Force max component initial, final = 0.392852 0.074469 Final line search alpha, max atom move = 1.02904e-07 7.66314e-09 Iterations, force evaluations = 15 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026691 | 0.026691 | 0.026691 | 0.0 | 76.27 Neigh | 0.0044124 | 0.0044124 | 0.0044124 | 0.0 | 12.61 Comm | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.002616 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9453 -514.71714 -514.71714 -113.64212 24.3096 13.124617 -378.36058 -514.71714 0 9456 -514.71733 -514.71733 239.23799 142.03348 144.76803 430.91246 -514.71733 0 Loop time of 0.020273 on 1 procs for 3 steps with 116 atoms 118.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.717135666 -514.71732614 -514.71732614 Force two-norm initial, final = 0.444483 0.497436 Force max component initial, final = 0.300236 0.341953 Final line search alpha, max atom move = 2.78891e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016435 | 0.016435 | 0.016435 | 0.0 | 81.07 Neigh | 0.001575 | 0.001575 | 0.001575 | 0.0 | 7.77 Comm | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001596 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9456 -514.75848 -514.75848 -55.622904 28.602461 63.209217 -258.68039 -514.75848 0 9461 -514.76642 -514.76642 70.074473 104.96789 -183.88961 289.14513 -514.76642 0 Loop time of 0.0213981 on 1 procs for 5 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.758476358 -514.766421644 -514.766421644 Force two-norm initial, final = 0.522879 0.344153 Force max component initial, final = 0.205225 0.229385 Final line search alpha, max atom move = 8.64619e-08 1.9833e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017484 | 0.017484 | 0.017484 | 0.0 | 81.71 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 7.47 Comm | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001646 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9461 -514.82593 -514.82593 -302.09655 -4.3000891 -278.57448 -623.41508 -514.82593 0 9478 -514.83438 -514.83438 57.915131 9.7468945 -11.38548 175.38398 -514.83438 0 Loop time of 0.0383961 on 1 procs for 17 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.825929905 -514.834381351 -514.834381351 Force two-norm initial, final = 0.631641 0.174542 Force max component initial, final = 0.494455 0.139089 Final line search alpha, max atom move = 3.08984e-07 4.29762e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025956 | 0.025956 | 0.025956 | 0.0 | 67.60 Neigh | 0.0083976 | 0.0083976 | 0.0083976 | 0.0 | 21.87 Comm | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.002556 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4343 ave 4343 max 4343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 21 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9478 -514.91249 -514.91249 -342.72783 -6.0619528 -114.7371 -907.38444 -514.91249 0 9486 -514.9162 -514.9162 100.13782 88.476165 86.331336 125.60595 -514.9162 0 Loop time of 0.0255642 on 1 procs for 8 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.912492581 -514.916197394 -514.916197394 Force two-norm initial, final = 0.793137 0.190133 Force max component initial, final = 0.719349 0.0995743 Final line search alpha, max atom move = 2.83491e-07 2.82285e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019696 | 0.019696 | 0.019696 | 0.0 | 77.05 Neigh | 0.0031977 | 0.0031977 | 0.0031977 | 0.0 | 12.51 Comm | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.001812 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9486 -515.00645 -515.00645 -284.1537 214.10776 -13.986137 -1052.5827 -515.00645 0 9488 -515.0067 -515.0067 273.91244 330.38872 267.77848 223.57011 -515.0067 0 Loop time of 0.019551 on 1 procs for 2 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.006453247 -515.006703563 -515.006703563 Force two-norm initial, final = 0.924043 0.523969 Force max component initial, final = 0.834156 0.261721 Final line search alpha, max atom move = 3.06075e-08 8.01064e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016494 | 0.016494 | 0.016494 | 0.0 | 84.36 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 3.97 Comm | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001692 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488 -515.09924 -515.09924 -82.29167 543.66874 174.87485 -965.41859 -515.09924 0 9500 -515.12587 -515.12587 -398.72895 -407.03139 -1271.3725 482.21709 -515.12587 0 9504 -515.1286 -515.1286 38.258177 103.26801 82.738854 -71.232329 -515.1286 0 Loop time of 0.03302 on 1 procs for 16 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 = -515.099240654 -515.128598096 -515.128598096 Force two-norm initial, final = 1.0978 0.191264 Force max component initial, final = 0.764831 0.0817552 Final line search alpha, max atom move = 2.25104e-07 1.84034e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025443 | 0.025443 | 0.025443 | 0.0 | 77.05 Neigh | 0.0039814 | 0.0039814 | 0.0039814 | 0.0 | 12.06 Comm | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 3.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002448 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9504 -515.23959 -515.23959 -364.55532 357.20632 12.007429 -1462.8797 -515.23959 0 9506 -515.2401 -515.2401 344.71653 435.70359 336.76199 261.68402 -515.2401 0 Loop time of 0.0186889 on 1 procs for 2 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 = -515.239589097 -515.240097719 -515.240097719 Force two-norm initial, final = 1.26615 0.644306 Force max component initial, final = 1.15833 0.344807 Final line search alpha, max atom move = 2.32221e-08 8.00714e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015895 | 0.015895 | 0.015895 | 0.0 | 85.05 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 4.16 Comm | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001456 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9506 -515.34522 -515.34522 -66.663931 616.54893 284.15131 -1100.692 -515.34522 0 9516 -515.37897 -515.37897 281.19195 595.48993 -83.70986 331.7958 -515.37897 0 Loop time of 0.0251751 on 1 procs for 10 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 = -515.345222557 -515.378973184 -515.378973184 Force two-norm initial, final = 1.26876 0.628137 Force max component initial, final = 0.871183 0.470994 Final line search alpha, max atom move = 2.05245e-08 9.66691e-09 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021641 | 0.021641 | 0.021641 | 0.0 | 85.96 Neigh | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 3.02 Comm | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.00201 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9516 -515.50119 -515.50119 -222.10406 670.94673 -86.812598 -1250.4463 -515.50119 0 9523 -515.51201 -515.51201 209.83357 285.45129 89.047681 255.00175 -515.51201 0 Loop time of 0.027375 on 1 procs for 7 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.501190583 -515.512010321 -515.512010321 Force two-norm initial, final = 1.25473 0.405252 Force max component initial, final = 0.989067 0.225635 Final line search alpha, max atom move = 6.61814e-08 1.49329e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021591 | 0.021591 | 0.021591 | 0.0 | 78.87 Neigh | 0.0027151 | 0.0027151 | 0.0027151 | 0.0 | 9.92 Comm | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.002144 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9523 -515.63167 -515.63167 -320.34718 217.77364 123.05285 -1301.868 -515.63167 0 9525 -515.63205 -515.63205 340.4137 364.83392 340.37806 316.02912 -515.63205 0 Loop time of 0.018815 on 1 procs for 2 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.631667039 -515.632047067 -515.632047067 Force two-norm initial, final = 1.14665 0.660122 Force max component initial, final = 1.02935 0.288327 Final line search alpha, max atom move = 2.79883e-08 8.06979e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016057 | 0.016057 | 0.016057 | 0.0 | 85.34 Neigh | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 4.09 Comm | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001419 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9525 -515.73451 -515.73451 -168.30841 152.62931 389.23592 -1046.7905 -515.73451 0 9542 -515.7906 -515.7906 126.73672 349.70153 67.268907 -36.760269 -515.7906 0 Loop time of 0.0362558 on 1 procs for 17 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 = -515.734514156 -515.790600102 -515.790600102 Force two-norm initial, final = 1.16724 0.371521 Force max component initial, final = 0.827346 0.276235 Final line search alpha, max atom move = 6.90482e-08 1.90735e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028321 | 0.028321 | 0.028321 | 0.0 | 78.11 Neigh | 0.0039303 | 0.0039303 | 0.0039303 | 0.0 | 10.84 Comm | 0.001195 | 0.001195 | 0.001195 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002783 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9542 -515.89872 -515.89872 -332.87503 58.198141 243.20083 -1300.0241 -515.89872 0 9544 -515.89904 -515.89904 314.33036 339.33014 385.20749 218.45345 -515.89904 0 Loop time of 0.0195401 on 1 procs for 2 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.898715985 -515.899036421 -515.899036421 Force two-norm initial, final = 1.10768 0.572637 Force max component initial, final = 1.0269 0.304141 Final line search alpha, max atom move = 2.71523e-08 8.25811e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016478 | 0.016478 | 0.016478 | 0.0 | 84.33 Neigh | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 3.98 Comm | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001662 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -515.97832 -515.97832 -12.842463 3.428987 625.50835 -667.46472 -515.97832 0 9596 -516.03344 -516.03344 256.91553 358.19394 147.25265 265.29999 -516.03344 0 Loop time of 0.0720301 on 1 procs for 52 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 = -515.978316831 -516.033442732 -516.033442732 Force two-norm initial, final = 0.905648 0.442955 Force max component initial, final = 0.527044 0.282749 Final line search alpha, max atom move = 4.94095e-08 1.39705e-08 Iterations, force evaluations = 52 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052399 | 0.052399 | 0.052399 | 0.0 | 72.75 Neigh | 0.011738 | 0.011738 | 0.011738 | 0.0 | 16.30 Comm | 0.0026407 | 0.0026407 | 0.0026407 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.00519 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9596 -516.09244 -516.09244 120.93925 -1.828998 593.76796 -229.12122 -516.09244 0 9597 -516.09244 -516.09244 120.93925 -1.828998 593.76796 -229.12122 -516.09244 0 Loop time of 0.0178931 on 1 procs for 1 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 = -516.09244231 -516.09244231 -516.09244231 Force two-norm initial, final = 0.600722 0.600722 Force max component initial, final = 0.468674 0.468674 Final line search alpha, max atom move = 2.03483e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015753 | 0.015753 | 0.015753 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001554 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9597 -516.11215 -516.11215 83.050839 -447.62294 1078.1038 -381.32835 -516.11215 0 9600 -516.1135 -516.1135 -775.63054 327.97549 -429.69988 -2225.1672 -516.1135 0 9605 -516.11602 -516.11602 98.859037 137.97877 121.92188 36.676462 -516.11602 0 Loop time of 0.024065 on 1 procs for 8 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 = -516.112147936 -516.116017064 -516.116017064 Force two-norm initial, final = 1.0349 0.199551 Force max component initial, final = 0.850971 0.108941 Final line search alpha, max atom move = 1.95157e-07 2.12607e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019555 | 0.019555 | 0.019555 | 0.0 | 81.26 Neigh | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 7.28 Comm | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 3.19 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.05 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.001955 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 4 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 : 9605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9605 -516.10092 -516.10092 127.25147 -408.06852 641.03098 148.79194 -516.10092 0 9617 -516.10403 -516.10403 124.7553 82.189096 171.84923 120.22757 -516.10403 0 Loop time of 0.0310171 on 1 procs for 12 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.100920271 -516.10402677 -516.10402677 Force two-norm initial, final = 0.627545 0.213607 Force max component initial, final = 0.50597 0.135611 Final line search alpha, max atom move = 2.04383e-07 2.77165e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023807 | 0.023807 | 0.023807 | 0.0 | 76.75 Neigh | 0.003437 | 0.003437 | 0.003437 | 0.0 | 11.08 Comm | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.11 Other | | 0.002671 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9617 -516.06184 -516.06184 227.8549 -436.78603 673.93093 446.41979 -516.06184 0 9624 -516.0633 -516.0633 235.5143 186.03819 445.17343 75.331263 -516.0633 0 Loop time of 0.0225039 on 1 procs for 7 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.061843963 -516.063296071 -516.063296071 Force two-norm initial, final = 0.748065 0.399643 Force max component initial, final = 0.53194 0.351337 Final line search alpha, max atom move = 4.66715e-08 1.63974e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017636 | 0.017636 | 0.017636 | 0.0 | 78.37 Neigh | 0.0023537 | 0.0023537 | 0.0023537 | 0.0 | 10.46 Comm | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001725 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9624 -516.00621 -516.00621 429.99293 -172.08582 907.30477 554.75983 -516.00621 0 9628 -516.00623 -516.00623 243.60285 -250.56663 639.30558 342.0696 -516.00623 0 Loop time of 0.020714 on 1 procs for 4 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 = -516.006212476 -516.006232104 -516.006232104 Force two-norm initial, final = 0.862766 0.622806 Force max component initial, final = 0.716143 0.504623 Final line search alpha, max atom move = 1.88987e-08 9.53674e-09 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018303 | 0.018303 | 0.018303 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.10 Other | | 0.001784 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9628 -515.94391 -515.94391 500.76147 -464.06324 1058.4589 907.88875 -515.94391 0 9635 -515.9472 -515.9472 360.99447 133.45636 979.07933 -29.552263 -515.9472 0 Loop time of 0.025528 on 1 procs for 7 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.943912928 -515.947203915 -515.947203915 Force two-norm initial, final = 1.19291 0.799711 Force max component initial, final = 0.835537 0.77298 Final line search alpha, max atom move = 1.17204e-08 9.05962e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019307 | 0.019307 | 0.019307 | 0.0 | 75.63 Neigh | 0.0033779 | 0.0033779 | 0.0033779 | 0.0 | 13.23 Comm | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.00194 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9635 -515.8915 -515.8915 619.91253 14.807769 1314.241 530.68884 -515.8915 0 9638 -515.89153 -515.89153 136.46055 -260.35363 583.44822 86.287059 -515.89153 0 Loop time of 0.0196371 on 1 procs for 3 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.891498093 -515.891527484 -515.891527484 Force two-norm initial, final = 1.13053 0.533715 Force max component initial, final = 1.03756 0.460645 Final line search alpha, max atom move = 4.1406e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017281 | 0.017281 | 0.017281 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.14 Other | | 0.001747 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9638 -515.84392 -515.84392 350.50601 -373.44293 839.24324 585.71772 -515.84392 0 9647 -515.84793 -515.84793 427.63987 422.67681 807.14098 53.101822 -515.84793 0 Loop time of 0.036041 on 1 procs for 9 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 = -515.843922623 -515.847927965 -515.847927965 Force two-norm initial, final = 0.89116 0.749708 Force max component initial, final = 0.662741 0.637413 Final line search alpha, max atom move = 1.49616e-08 9.53674e-09 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02819 | 0.02819 | 0.02819 | 0.0 | 78.22 Neigh | 0.0033576 | 0.0033576 | 0.0033576 | 0.0 | 9.32 Comm | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.11 Other | | 0.003246 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9647 -515.81411 -515.81411 595.33189 337.23262 967.82845 480.9346 -515.81411 0 9648 -515.81411 -515.81411 595.33189 337.23262 967.82845 480.9346 -515.81411 0 Loop time of 0.0190661 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.814108054 -515.814108054 -515.814108054 Force two-norm initial, final = 0.908823 0.908823 Force max component initial, final = 0.7643 0.7643 Final line search alpha, max atom move = 1.24778e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016643 | 0.016643 | 0.016643 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001836 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9648 -515.79261 -515.79261 714.93675 293.90374 1042.2736 808.63288 -515.79261 0 9649 -515.79261 -515.79261 714.93675 293.90374 1042.2736 808.63288 -515.79261 0 Loop time of 0.0182891 on 1 procs for 1 steps with 116 atoms 109.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.792613348 -515.792613348 -515.792613348 Force two-norm initial, final = 1.0792 1.0792 Force max component initial, final = 0.823089 0.823089 Final line search alpha, max atom move = 5.79326e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016085 | 0.016085 | 0.016085 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001662 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9649 -515.78461 -515.78461 788.55809 312.88339 1027.9751 1024.8158 -515.78461 0 9650 -515.78461 -515.78461 788.55809 312.88339 1027.9751 1024.8158 -515.78461 0 Loop time of 0.0188091 on 1 procs for 1 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.784610551 -515.784610551 -515.784610551 Force two-norm initial, final = 1.18517 1.18517 Force max component initial, final = 0.811798 0.811798 Final line search alpha, max atom move = 5.87384e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015755 | 0.015755 | 0.015755 | 0.0 | 83.76 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 4.08 Comm | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001628 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9650 -515.79038 -515.79038 811.36867 388.70059 924.90199 1120.5034 -515.79038 0 9651 -515.79038 -515.79038 811.36867 388.70059 924.90199 1120.5034 -515.79038 0 Loop time of 0.0214529 on 1 procs for 1 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.790382295 -515.790382295 -515.790382295 Force two-norm initial, final = 1.2034 1.2034 Force max component initial, final = 0.884868 0.884868 Final line search alpha, max atom move = 5.38879e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017514 | 0.017514 | 0.017514 | 0.0 | 81.64 Neigh | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 5.67 Comm | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.14 Other | | 0.002 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9651 -515.80928 -515.80928 774.07194 492.86737 735.61081 1093.7376 -515.80928 0 9652 -515.80928 -515.80928 774.07194 492.86737 735.61081 1093.7376 -515.80928 0 Loop time of 0.0197191 on 1 procs for 1 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.809284201 -515.809284201 -515.809284201 Force two-norm initial, final = 1.13641 1.13641 Force max component initial, final = 0.863731 0.863731 Final line search alpha, max atom move = 5.52067e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01656 | 0.01656 | 0.01656 | 0.0 | 83.98 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 3.89 Comm | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.12 Other | | 0.001749 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9652 -515.83972 -515.83972 672.67442 597.90777 466.48857 953.62691 -515.83972 0 9681 -515.83973 -515.83973 664.895 590.60292 459.61883 944.46326 -515.83973 0 Loop time of 0.0905418 on 1 procs for 29 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.839724289 -515.839727103 -515.839727103 Force two-norm initial, final = 1.01205 1.002 Force max component initial, final = 0.753085 0.74585 Final line search alpha, max atom move = 6.39321e-09 4.76837e-09 Iterations, force evaluations = 29 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055559 | 0.055559 | 0.055559 | 0.0 | 61.36 Neigh | 0.024459 | 0.024459 | 0.024459 | 0.0 | 27.01 Comm | 0.0039735 | 0.0039735 | 0.0039735 | 0.0 | 4.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.07 Other | | 0.006484 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9681 -515.87861 -515.87861 514.84854 709.25768 119.838 715.44994 -515.87861 0 9682 -515.87861 -515.87861 514.84854 709.25768 119.838 715.44994 -515.87861 0 Loop time of 0.0174019 on 1 procs for 1 steps with 116 atoms 114.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.87860612 -515.87860612 -515.87860612 Force two-norm initial, final = 0.902425 0.902425 Force max component initial, final = 0.564997 0.564997 Final line search alpha, max atom move = 8.43963e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014643 | 0.014643 | 0.014643 | 0.0 | 84.15 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 4.44 Comm | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001414 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9682 -515.92039 -515.92039 366.4878 910.09766 -269.44592 458.81167 -515.92039 0 9689 -515.92816 -515.92816 100.54363 198.83828 152.97995 -50.18734 -515.92816 0 Loop time of 0.0223091 on 1 procs for 7 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 = -515.920392191 -515.928156547 -515.928156547 Force two-norm initial, final = 0.981681 0.243166 Force max component initial, final = 0.718712 0.157005 Final line search alpha, max atom move = 1.29348e-07 2.03083e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018096 | 0.018096 | 0.018096 | 0.0 | 81.11 Neigh | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 6.96 Comm | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001876 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9689 -515.96693 -515.96693 7.8724707 592.43577 -292.07955 -276.7388 -515.96693 0 9692 -515.96719 -515.96719 224.0387 173.4654 542.21621 -43.56549 -515.96719 0 Loop time of 0.0191898 on 1 procs for 3 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 = -515.966933037 -515.967191227 -515.967191227 Force two-norm initial, final = 0.587874 0.476297 Force max component initial, final = 0.467899 0.428334 Final line search alpha, max atom move = 3.12089e-08 1.33678e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01619 | 0.01619 | 0.01619 | 0.0 | 84.37 Neigh | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 4.08 Comm | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.12 Other | | 0.001593 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9692 -515.98945 -515.98945 188.16903 653.37921 79.715431 -168.58754 -515.98945 0 9693 -515.98945 -515.98945 188.16903 653.37921 79.715431 -168.58754 -515.98945 0 Loop time of 0.0182869 on 1 procs for 1 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.989445342 -515.989445342 -515.989445342 Force two-norm initial, final = 0.567384 0.567384 Force max component initial, final = 0.515969 0.515969 Final line search alpha, max atom move = 3.69663e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016016 | 0.016016 | 0.016016 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001707 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9693 -515.98568 -515.98568 193.82222 1111.2054 -384.13495 -145.60376 -515.98568 0 9700 -515.98739 -515.98739 49.66994 69.394226 48.278783 31.336812 -515.98739 0 Loop time of 0.0219998 on 1 procs for 7 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 = -515.985682888 -515.987388742 -515.987388742 Force two-norm initial, final = 0.952433 0.115772 Force max component initial, final = 0.877511 0.0547773 Final line search alpha, max atom move = 6.30529e-07 3.45387e-08 Iterations, force evaluations = 7 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017536 | 0.017536 | 0.017536 | 0.0 | 79.71 Neigh | 0.001905 | 0.001905 | 0.001905 | 0.0 | 8.66 Comm | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001812 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9700 -515.95089 -515.95089 105.51931 460.30161 -412.79717 269.05349 -515.95089 0 9701 -515.95089 -515.95089 105.51931 460.30161 -412.79717 269.05349 -515.95089 0 Loop time of 0.0164969 on 1 procs for 1 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 = -515.950890925 -515.950890925 -515.950890925 Force two-norm initial, final = 0.553648 0.553648 Force max component initial, final = 0.363516 0.363516 Final line search alpha, max atom move = 2.62347e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014526 | 0.014526 | 0.014526 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.12 Other | | 0.001458 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9701 -515.87887 -515.87887 253.05782 780.03072 -820.65249 799.79525 -515.87887 0 9707 -515.88232 -515.88232 445.80831 182.08583 283.19228 872.1468 -515.88232 0 Loop time of 0.023998 on 1 procs for 6 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 = -515.878870221 -515.882320749 -515.882320749 Force two-norm initial, final = 1.14066 0.749956 Force max component initial, final = 0.648098 0.688693 Final line search alpha, max atom move = 1.38476e-08 9.53674e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018149 | 0.018149 | 0.018149 | 0.0 | 75.63 Neigh | 0.003094 | 0.003094 | 0.003094 | 0.0 | 12.89 Comm | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.001843 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9707 -515.7813 -515.7813 714.90031 451.97909 -19.009176 1711.731 -515.7813 0 9720 -515.78679 -515.78679 143.71958 56.786234 238.81873 135.55379 -515.78679 0 Loop time of 0.036418 on 1 procs for 13 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 = -515.781300364 -515.786788032 -515.786788032 Force two-norm initial, final = 1.42396 0.245273 Force max component initial, final = 1.35173 0.18871 Final line search alpha, max atom move = 1.6738e-07 3.15862e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029151 | 0.029151 | 0.029151 | 0.0 | 80.05 Neigh | 0.0026603 | 0.0026603 | 0.0026603 | 0.0 | 7.30 Comm | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.003348 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9720 -515.66294 -515.66294 512.67779 251.95201 27.288713 1258.7927 -515.66294 0 9721 -515.66294 -515.66294 512.67779 251.95201 27.288713 1258.7927 -515.66294 0 Loop time of 0.0177581 on 1 procs for 1 steps with 116 atoms 112.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.662937246 -515.662937246 -515.662937246 Force two-norm initial, final = 1.08691 1.08691 Force max component initial, final = 0.994466 0.994466 Final line search alpha, max atom move = 9.58981e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014879 | 0.014879 | 0.014879 | 0.0 | 83.79 Neigh | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 4.22 Comm | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.09 Other | | 0.00155 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9721 -515.51264 -515.51264 961.85516 325.02202 -141.82707 2702.3705 -515.51264 0 9746 -515.5487 -515.5487 84.086625 -3.9730432 46.252578 209.98034 -515.5487 0 Loop time of 0.0481861 on 1 procs for 25 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 = -515.512643948 -515.548703902 -515.548703902 Force two-norm initial, final = 2.30831 0.191522 Force max component initial, final = 2.13492 0.165872 Final line search alpha, max atom move = 2.48903e-07 4.12861e-08 Iterations, force evaluations = 25 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032493 | 0.032493 | 0.032493 | 0.0 | 67.43 Neigh | 0.010375 | 0.010375 | 0.010375 | 0.0 | 21.53 Comm | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.003376 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9746 -515.4098 -515.4098 495.28916 -77.87481 -30.271116 1594.0134 -515.4098 0 9777 -515.42035 -515.42035 59.552868 18.265973 -245.27727 405.6699 -515.42035 0 Loop time of 0.0793791 on 1 procs for 31 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.409801987 -515.420353517 -515.420353517 Force two-norm initial, final = 1.32711 0.380186 Force max component initial, final = 1.26035 0.320755 Final line search alpha, max atom move = 5.94644e-08 1.90735e-08 Iterations, force evaluations = 31 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049264 | 0.049264 | 0.049264 | 0.0 | 62.06 Neigh | 0.020921 | 0.020921 | 0.020921 | 0.0 | 26.36 Comm | 0.00335 | 0.00335 | 0.00335 | 0.0 | 4.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.08 Other | | 0.00578 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9777 -515.28173 -515.28173 451.50057 -185.28856 -274.52256 1814.3128 -515.28173 0 9787 -515.28938 -515.28938 659.05016 792.60966 116.61319 1067.9276 -515.28938 0 Loop time of 0.0329711 on 1 procs for 10 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.281731271 -515.28937778 -515.28937778 Force two-norm initial, final = 1.52062 1.06391 Force max component initial, final = 1.43516 0.844464 Final line search alpha, max atom move = 5.64662e-09 4.76837e-09 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023601 | 0.023601 | 0.023601 | 0.0 | 71.58 Neigh | 0.0055285 | 0.0055285 | 0.0055285 | 0.0 | 16.77 Comm | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 4.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002491 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9787 -515.15159 -515.15159 1038.0508 501.89937 128.21422 2484.0389 -515.15159 0 9800 -515.16506 -515.16506 170.61904 -86.182782 -251.89397 849.93386 -515.16506 0 9806 -515.16676 -515.16676 95.3764 136.00624 30.044119 120.07885 -515.16676 0 Loop time of 0.046664 on 1 procs for 19 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.151594612 -515.166761529 -515.166761529 Force two-norm initial, final = 2.07203 0.184572 Force max component initial, final = 1.96494 0.107666 Final line search alpha, max atom move = 2.02042e-07 2.1753e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029705 | 0.029705 | 0.029705 | 0.0 | 63.66 Neigh | 0.011745 | 0.011745 | 0.011745 | 0.0 | 25.17 Comm | 0.0018976 | 0.0018976 | 0.0018976 | 0.0 | 4.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.06 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.003259 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9806 -515.16685 -515.16685 95.119136 135.98017 30.265707 119.11153 -515.16685 0 9807 -515.16685 -515.16685 95.119136 135.98017 30.265707 119.11153 -515.16685 0 Loop time of 0.017518 on 1 procs for 1 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 = -515.166845814 -515.166845814 -515.166845814 Force two-norm initial, final = 0.18417 0.18417 Force max component initial, final = 0.107644 0.107644 Final line search alpha, max atom move = 3.54381e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014664 | 0.014664 | 0.014664 | 0.0 | 83.71 Neigh | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 4.62 Comm | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.001484 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9807 -515.04009 -515.04009 442.50571 -175.68207 79.040417 1424.1588 -515.04009 0 9814 -515.04636 -515.04636 21.986689 56.322615 52.908401 -43.27095 -515.04636 0 Loop time of 0.0337951 on 1 procs for 7 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 = -515.040091911 -515.04635889 -515.04635889 Force two-norm initial, final = 1.22145 0.221959 Force max component initial, final = 1.12738 0.0666923 Final line search alpha, max atom move = 1.84516e-07 1.23058e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024472 | 0.024472 | 0.024472 | 0.0 | 72.41 Neigh | 0.0053089 | 0.0053089 | 0.0053089 | 0.0 | 15.71 Comm | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.10 Other | | 0.002742 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9814 -514.93032 -514.93032 367.0763 -194.66038 123.47433 1172.4149 -514.93032 0 9826 -514.94094 -514.94094 122.02434 135.68538 147.40713 82.980493 -514.94094 0 Loop time of 0.0340331 on 1 procs for 12 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 = -514.930317079 -514.94093772 -514.94093772 Force two-norm initial, final = 1.01244 0.246735 Force max component initial, final = 0.92844 0.11676 Final line search alpha, max atom move = 1.15589e-07 1.34962e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023746 | 0.023746 | 0.023746 | 0.0 | 69.77 Neigh | 0.0065017 | 0.0065017 | 0.0065017 | 0.0 | 19.10 Comm | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 3.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002444 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9826 -514.83809 -514.83809 487.47535 25.564282 227.26 1209.6018 -514.83809 0 9854 -514.85385 -514.85385 121.9754 129.05063 100.88261 135.99294 -514.85385 0 Loop time of 0.0548229 on 1 procs for 28 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.838090768 -514.853846575 -514.853846575 Force two-norm initial, final = 1.07478 0.250166 Force max component initial, final = 0.958167 0.107736 Final line search alpha, max atom move = 9.97678e-08 1.07486e-08 Iterations, force evaluations = 28 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039316 | 0.039316 | 0.039316 | 0.0 | 71.71 Neigh | 0.0093169 | 0.0093169 | 0.0093169 | 0.0 | 16.99 Comm | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.00417 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9854 -514.77352 -514.77352 488.04256 183.55028 178.28829 1102.2891 -514.77352 0 9871 -514.78187 -514.78187 183.12778 244.01144 130.75475 174.61716 -514.78187 0 Loop time of 0.046582 on 1 procs for 17 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.773519837 -514.781871838 -514.781871838 Force two-norm initial, final = 0.934606 0.350698 Force max component initial, final = 0.873551 0.193453 Final line search alpha, max atom move = 8.34523e-08 1.61441e-08 Iterations, force evaluations = 17 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030146 | 0.030146 | 0.030146 | 0.0 | 64.72 Neigh | 0.011446 | 0.011446 | 0.011446 | 0.0 | 24.57 Comm | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003131 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19516 ave 19516 max 19516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19516 Ave neighs/atom = 168.241 Neighbor list builds = 22 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9871 -514.72282 -514.72282 503.56731 362.55826 193.51744 954.62624 -514.72282 0 9875 -514.72286 -514.72286 288.43602 181.55067 41.802488 641.95491 -514.72286 0 Loop time of 0.0249021 on 1 procs for 4 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 = -514.72282473 -514.722860901 -514.722860901 Force two-norm initial, final = 0.854806 0.576798 Force max component initial, final = 0.756819 0.508957 Final line search alpha, max atom move = 3.74756e-08 1.90735e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018481 | 0.018481 | 0.018481 | 0.0 | 74.22 Neigh | 0.0036049 | 0.0036049 | 0.0036049 | 0.0 | 14.48 Comm | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.001889 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9875 -514.68021 -514.68021 527.13318 277.00625 84.920768 1219.4725 -514.68021 0 9881 -514.68513 -514.68513 681.62563 430.15508 632.88114 981.84068 -514.68513 0 Loop time of 0.0247631 on 1 procs for 6 steps with 116 atoms 113.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.680207712 -514.685134423 -514.685134423 Force two-norm initial, final = 1.0469 1.02016 Force max component initial, final = 0.966906 0.778447 Final line search alpha, max atom move = 1.08866e-08 8.47461e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018844 | 0.018844 | 0.018844 | 0.0 | 76.10 Neigh | 0.0031769 | 0.0031769 | 0.0031769 | 0.0 | 12.83 Comm | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.07 Other | | 0.001876 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9881 -514.66323 -514.66323 814.02507 491.5087 651.37981 1299.1867 -514.66323 0 9885 -514.66328 -514.66328 389.82992 149.74546 272.34703 747.39728 -514.66328 0 Loop time of 0.02825 on 1 procs for 4 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 = -514.663231935 -514.66327854 -514.66327854 Force two-norm initial, final = 1.24074 0.686721 Force max component initial, final = 1.03019 0.592715 Final line search alpha, max atom move = 1.60899e-08 9.53674e-09 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021406 | 0.021406 | 0.021406 | 0.0 | 75.77 Neigh | 0.0034907 | 0.0034907 | 0.0034907 | 0.0 | 12.36 Comm | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002315 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9885 -514.65948 -514.65948 413.03516 172.7676 262.64457 803.69332 -514.65948 0 9887 -514.65948 -514.65948 363.24108 136.08358 221.5554 732.08425 -514.65948 0 Loop time of 0.025075 on 1 procs for 2 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 = -514.659476482 -514.659481491 -514.659481491 Force two-norm initial, final = 0.726878 0.662977 Force max component initial, final = 0.637446 0.580655 Final line search alpha, max atom move = 1.64241e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020183 | 0.020183 | 0.020183 | 0.0 | 80.49 Neigh | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 7.67 Comm | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002129 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9887 -514.67398 -514.67398 273.5756 122.11803 183.39573 515.21306 -514.67398 0 9888 -514.67398 -514.67398 273.5756 122.11803 183.39573 515.21306 -514.67398 0 Loop time of 0.021343 on 1 procs for 1 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 = -514.673982198 -514.673982198 -514.673982198 Force two-norm initial, final = 0.508371 0.508371 Force max component initial, final = 0.408651 0.408651 Final line search alpha, max atom move = 4.66743e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017741 | 0.017741 | 0.017741 | 0.0 | 83.12 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 4.55 Comm | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001934 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9888 -514.70599 -514.70599 70.830264 62.407929 118.84759 31.235273 -514.70599 0 9889 -514.70599 -514.70599 70.830264 62.407929 118.84759 31.235273 -514.70599 0 Loop time of 0.0185151 on 1 procs for 1 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 = -514.705990496 -514.705990496 -514.705990496 Force two-norm initial, final = 0.312661 0.312661 Force max component initial, final = 0.0942661 0.0942661 Final line search alpha, max atom move = 1.01168e-07 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016215 | 0.016215 | 0.016215 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.16 Other | | 0.001728 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9889 -514.7538 -514.7538 -232.5913 -39.433702 34.02579 -692.366 -514.7538 0 9891 -514.75405 -514.75405 318.25794 285.97798 293.91407 374.88178 -514.75405 0 Loop time of 0.0190279 on 1 procs for 2 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.75380493 -514.754045561 -514.754045561 Force two-norm initial, final = 0.695076 0.609273 Force max component initial, final = 0.549163 0.297344 Final line search alpha, max atom move = 1.88488e-08 5.60458e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016055 | 0.016055 | 0.016055 | 0.0 | 84.38 Neigh | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 4.32 Comm | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001521 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9891 -514.81567 -514.81567 -52.770747 182.62709 196.97788 -537.91721 -514.81567 0 9897 -514.82706 -514.82706 193.07718 220.59537 360.49275 -1.8565892 -514.82706 0 Loop time of 0.029299 on 1 procs for 6 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.815669803 -514.827063519 -514.827063519 Force two-norm initial, final = 0.785402 0.378456 Force max component initial, final = 0.426522 0.285781 Final line search alpha, max atom move = 7.28643e-08 2.08233e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023171 | 0.023171 | 0.023171 | 0.0 | 79.09 Neigh | 0.0024815 | 0.0024815 | 0.0024815 | 0.0 | 8.47 Comm | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.00262 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4335 ave 4335 max 4335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9897 -514.90777 -514.90777 -209.76582 215.52562 256.2097 -1101.0328 -514.90777 0 9899 -514.90806 -514.90806 241.25052 227.14966 228.58721 268.01469 -514.90806 0 Loop time of 0.0235441 on 1 procs for 2 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.907771595 -514.908061618 -514.908061618 Force two-norm initial, final = 0.984507 0.497043 Force max component initial, final = 0.872734 0.212484 Final line search alpha, max atom move = 4.16629e-08 8.85269e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018674 | 0.018674 | 0.018674 | 0.0 | 79.32 Neigh | 0.0020666 | 0.0020666 | 0.0020666 | 0.0 | 8.78 Comm | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.002044 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9899 -514.99587 -514.99587 -134.77662 347.28482 128.41327 -880.02794 -514.99587 0 9900 -514.99623 -514.99623 305.31046 58.604008 111.14444 746.18292 -514.99623 0 9905 -515.01206 -515.01206 53.856381 309.28879 -23.881842 -123.8378 -515.01206 0 Loop time of 0.0213671 on 1 procs for 6 steps with 116 atoms 112.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.995873106 -515.012057868 -515.012057868 Force two-norm initial, final = 0.990568 0.368012 Force max component initial, final = 0.697371 0.245009 Final line search alpha, max atom move = 6.94536e-08 1.70167e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01819 | 0.01819 | 0.01819 | 0.0 | 85.13 Neigh | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 3.69 Comm | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 3.05 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.06 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.13 Other | | 0.001698 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9905 -515.11388 -515.11388 -323.2714 547.07644 -114.42248 -1402.4682 -515.11388 0 9914 -515.12778 -515.12778 204.74232 712.13595 -52.976624 -44.93238 -515.12778 0 Loop time of 0.0280941 on 1 procs for 9 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 = -515.113884641 -515.127782304 -515.127782304 Force two-norm initial, final = 1.28914 0.620398 Force max component initial, final = 1.11098 0.563806 Final line search alpha, max atom move = 2.27065e-08 1.28021e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021877 | 0.021877 | 0.021877 | 0.0 | 77.87 Neigh | 0.0031989 | 0.0031989 | 0.0031989 | 0.0 | 11.39 Comm | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.00204 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9914 -515.24238 -515.24238 -211.49961 967.46755 -122.81138 -1479.155 -515.24238 0 9916 -515.24285 -515.24285 242.28786 304.11224 117.91795 304.83337 -515.24285 0 Loop time of 0.023679 on 1 procs for 2 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.242383901 -515.242850774 -515.242850774 Force two-norm initial, final = 1.44909 0.508198 Force max component initial, final = 1.17106 0.241427 Final line search alpha, max atom move = 2.92924e-08 7.07197e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019871 | 0.019871 | 0.019871 | 0.0 | 83.92 Neigh | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 3.91 Comm | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.09 Other | | 0.002138 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9916 -515.35147 -515.35147 -183.56407 483.34596 66.530978 -1100.5692 -515.35147 0 9922 -515.37485 -515.37485 237.58862 1081.2506 -285.12203 -83.36272 -515.37485 0 Loop time of 0.0271878 on 1 procs for 6 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.351469349 -515.374848372 -515.374848372 Force two-norm initial, final = 1.1618 0.958819 Force max component initial, final = 0.871096 0.85554 Final line search alpha, max atom move = 7.05921e-09 6.03944e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023121 | 0.023121 | 0.023121 | 0.0 | 85.04 Neigh | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 2.95 Comm | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002397 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9922 -515.49207 -515.49207 -249.59024 1152.4973 -293.79961 -1607.4684 -515.49207 0 9935 -515.52726 -515.52726 327.90541 250.59503 206.43781 526.68338 -515.52726 0 Loop time of 0.0325789 on 1 procs for 13 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.492074713 -515.527263845 -515.527263845 Force two-norm initial, final = 1.66998 0.547609 Force max component initial, final = 1.27163 0.416755 Final line search alpha, max atom move = 3.56083e-08 1.48399e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024489 | 0.024489 | 0.024489 | 0.0 | 75.17 Neigh | 0.0044208 | 0.0044208 | 0.0044208 | 0.0 | 13.57 Comm | 0.001195 | 0.001195 | 0.001195 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002445 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9935 -515.65035 -515.65035 -207.45993 186.2287 249.93142 -1058.5399 -515.65035 0 9955 -515.67766 -515.67766 66.702606 246.13218 -127.50943 81.485072 -515.67766 0 Loop time of 0.049814 on 1 procs for 20 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 = -515.650345454 -515.6776596 -515.6776596 Force two-norm initial, final = 1.04422 0.277875 Force max component initial, final = 0.836818 0.19449 Final line search alpha, max atom move = 1.03072e-07 2.00465e-08 Iterations, force evaluations = 20 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035794 | 0.035794 | 0.035794 | 0.0 | 71.86 Neigh | 0.0083077 | 0.0083077 | 0.0083077 | 0.0 | 16.68 Comm | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.09 Other | | 0.003833 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9955 -515.80243 -515.80243 -469.43831 49.392301 -18.399857 -1439.3074 -515.80243 0 9957 -515.80285 -515.80285 374.12157 471.1325 442.35671 208.87551 -515.80285 0 Loop time of 0.0210571 on 1 procs for 2 steps with 116 atoms 114.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.802429517 -515.802852954 -515.802852954 Force two-norm initial, final = 1.23203 0.714072 Force max component initial, final = 1.13734 0.372105 Final line search alpha, max atom move = 1.2415e-08 4.61967e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017862 | 0.017862 | 0.017862 | 0.0 | 84.83 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 3.69 Comm | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.00173 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9957 -515.90369 -515.90369 -75.352864 177.54254 590.94904 -994.55017 -515.90369 0 9963 -515.92338 -515.92338 176.25769 304.90076 32.346096 191.5262 -515.92338 0 Loop time of 0.0278921 on 1 procs for 6 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 = -515.903691181 -515.923381565 -515.923381565 Force two-norm initial, final = 1.1931 0.412138 Force max component initial, final = 0.785519 0.240757 Final line search alpha, max atom move = 3.96115e-08 9.53674e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023265 | 0.023265 | 0.023265 | 0.0 | 83.41 Neigh | 0.001265 | 0.001265 | 0.001265 | 0.0 | 4.54 Comm | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002465 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9963 -516.00628 -516.00628 -139.52462 -23.850425 301.91997 -696.64342 -516.00628 0 9976 -516.02716 -516.02716 140.11173 636.73666 -398.53936 182.13788 -516.02716 0 Loop time of 0.0395861 on 1 procs for 13 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.006279665 -516.027159526 -516.027159526 Force two-norm initial, final = 0.748583 0.674308 Force max component initial, final = 0.550082 0.502778 Final line search alpha, max atom move = 1.37571e-08 6.91677e-09 Iterations, force evaluations = 13 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031294 | 0.031294 | 0.031294 | 0.0 | 79.05 Neigh | 0.0035977 | 0.0035977 | 0.0035977 | 0.0 | 9.09 Comm | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.08 Other | | 0.003377 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9976 -516.08173 -516.08173 -11.155441 279.1916 -1.4722364 -311.18568 -516.08173 0 9997 -516.09801 -516.09801 74.873727 26.993712 42.867065 154.7604 -516.09801 0 Loop time of 0.0420418 on 1 procs for 21 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.081732182 -516.098014376 -516.098014376 Force two-norm initial, final = 0.50553 0.195049 Force max component initial, final = 0.245657 0.122184 Final line search alpha, max atom move = 2.44357e-07 2.98567e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032501 | 0.032501 | 0.032501 | 0.0 | 77.31 Neigh | 0.004751 | 0.004751 | 0.004751 | 0.0 | 11.30 Comm | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 Other | | 0.003331 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9997 -516.11728 -516.11728 37.755031 -426.92014 535.3678 4.8174294 -516.11728 0 10000 -516.11778 -516.11778 -705.40431 -965.90477 -100.76667 -1049.5415 -516.11778 0 10004 -516.1184 -516.1184 110.06334 196.42942 41.034796 92.725815 -516.1184 0 Loop time of 0.0308239 on 1 procs for 7 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.11728454 -516.118401088 -516.118401088 Force two-norm initial, final = 0.564596 0.201588 Force max component initial, final = 0.42259 0.155089 Final line search alpha, max atom move = 2.0176e-07 3.12907e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024433 | 0.024433 | 0.024433 | 0.0 | 79.27 Neigh | 0.002419 | 0.002419 | 0.002419 | 0.0 | 7.85 Comm | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 3.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002906 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10004 -516.1029 -516.1029 141.45338 -337.77247 550.81615 211.31646 -516.1029 0 10011 -516.10369 -516.10369 129.12127 180.32096 294.7629 -87.720059 -516.10369 0 Loop time of 0.0296142 on 1 procs for 7 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.102901857 -516.103688926 -516.103688926 Force two-norm initial, final = 0.548901 0.304646 Force max component initial, final = 0.434765 0.232631 Final line search alpha, max atom move = 8.23389e-08 1.91546e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023605 | 0.023605 | 0.023605 | 0.0 | 79.71 Neigh | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 7.90 Comm | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.09 Other | | 0.002669 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10011 -516.06216 -516.06216 238.74876 -306.55033 780.68181 242.1148 -516.06216 0 10013 -516.0622 -516.0622 120.40589 -325.25292 562.35054 124.12006 -516.0622 0 Loop time of 0.0238421 on 1 procs for 2 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 = -516.062163857 -516.062203388 -516.062203388 Force two-norm initial, final = 0.696175 0.531413 Force max component initial, final = 0.616206 0.443871 Final line search alpha, max atom move = 4.29708e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021055 | 0.021055 | 0.021055 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.002097 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10013 -516.00503 -516.00503 319.84513 -675.00456 1022.8443 611.69563 -516.00503 0 10017 -516.0054 -516.0054 220.57204 -47.88427 220.58041 489.01997 -516.0054 0 Loop time of 0.0224941 on 1 procs for 4 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.005032469 -516.005399673 -516.005399673 Force two-norm initial, final = 1.09689 0.459636 Force max component initial, final = 0.807402 0.386028 Final line search alpha, max atom move = 4.84191e-08 1.86911e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01875 | 0.01875 | 0.01875 | 0.0 | 83.36 Neigh | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 5.18 Comm | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.001873 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10017 -515.94346 -515.94346 479.83699 -256.20952 636.45983 1059.2606 -515.94346 0 10034 -515.94914 -515.94914 114.45742 57.187612 34.809422 251.37524 -515.94914 0 Loop time of 0.0391409 on 1 procs for 17 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.943459187 -515.949137094 -515.949137094 Force two-norm initial, final = 1.04487 0.221195 Force max component initial, final = 0.836192 0.198436 Final line search alpha, max atom move = 1.74699e-07 3.46664e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030034 | 0.030034 | 0.030034 | 0.0 | 76.73 Neigh | 0.0044281 | 0.0044281 | 0.0044281 | 0.0 | 11.31 Comm | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.11 Other | | 0.003278 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10034 -515.89453 -515.89453 380.6554 -53.652348 366.88753 828.73102 -515.89453 0 10035 -515.89453 -515.89453 380.6554 -53.652348 366.88753 828.73102 -515.89453 0 Loop time of 0.0220361 on 1 procs for 1 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.894528665 -515.894528665 -515.894528665 Force two-norm initial, final = 0.734802 0.734802 Force max component initial, final = 0.654368 0.654368 Final line search alpha, max atom move = 1.4574e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018572 | 0.018572 | 0.018572 | 0.0 | 84.28 Neigh | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 3.57 Comm | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001975 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10035 -515.84795 -515.84795 602.2067 -161.60932 620.42289 1347.8065 -515.84795 0 10045 -515.85064 -515.85064 387.39544 571.32805 237.3202 353.53808 -515.85064 0 Loop time of 0.0294828 on 1 procs for 10 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.847948743 -515.850635056 -515.850635056 Force two-norm initial, final = 1.20916 0.565978 Force max component initial, final = 1.06423 0.451337 Final line search alpha, max atom move = 2.113e-08 9.53674e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023615 | 0.023615 | 0.023615 | 0.0 | 80.10 Neigh | 0.0023479 | 0.0023479 | 0.0023479 | 0.0 | 7.96 Comm | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.12 Other | | 0.002511 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10045 -515.8167 -515.8167 557.91499 485.20545 399.75727 788.78225 -515.8167 0 10047 -515.81671 -515.81671 127.78722 85.35641 16.844081 281.16116 -515.81671 0 Loop time of 0.0188041 on 1 procs for 2 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.816704765 -515.816713 -515.816713 Force two-norm initial, final = 0.805303 0.261084 Force max component initial, final = 0.622918 0.222067 Final line search alpha, max atom move = 1.71781e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014794 | 0.014794 | 0.014794 | 0.0 | 78.68 Neigh | 0.0018561 | 0.0018561 | 0.0018561 | 0.0 | 9.87 Comm | 0.000633 | 0.000633 | 0.000633 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001504 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10047 -515.79542 -515.79542 249.81052 43.755478 91.390273 614.28582 -515.79542 0 10048 -515.79542 -515.79542 249.81052 43.755478 91.390273 614.28582 -515.79542 0 Loop time of 0.016223 on 1 procs for 1 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 = -515.79541951 -515.79541951 -515.79541951 Force two-norm initial, final = 0.518221 0.518221 Force max component initial, final = 0.485232 0.485232 Final line search alpha, max atom move = 3.9308e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01357 | 0.01357 | 0.01357 | 0.0 | 83.65 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 4.85 Comm | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.001343 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10048 -515.78788 -515.78788 323.63528 64.638424 75.13156 831.13585 -515.78788 0 10049 -515.78788 -515.78788 323.63528 64.638424 75.13156 831.13585 -515.78788 0 Loop time of 0.018672 on 1 procs for 1 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.787879102 -515.787879102 -515.787879102 Force two-norm initial, final = 0.683818 0.683818 Force max component initial, final = 0.656524 0.656524 Final line search alpha, max atom move = 1.45261e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01556 | 0.01556 | 0.01556 | 0.0 | 83.34 Neigh | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 4.18 Comm | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001722 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10049 -515.79434 -515.79434 346.00224 142.72655 -30.617076 925.89725 -515.79434 0 10050 -515.79434 -515.79434 346.00224 142.72655 -30.617076 925.89725 -515.79434 0 Loop time of 0.0203078 on 1 procs for 1 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 = -515.794344351 -515.794344351 -515.794344351 Force two-norm initial, final = 0.756794 0.756794 Force max component initial, final = 0.731378 0.731378 Final line search alpha, max atom move = 1.30394e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01685 | 0.01685 | 0.01685 | 0.0 | 82.97 Neigh | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 5.48 Comm | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001671 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10050 -515.81412 -515.81412 307.14913 249.17602 -224.20638 896.47774 -515.81412 0 10051 -515.81412 -515.81412 307.14913 249.17602 -224.20638 896.47774 -515.81412 0 Loop time of 0.023263 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.814122461 -515.814122461 -515.814122461 Force two-norm initial, final = 0.767556 0.767556 Force max component initial, final = 0.708139 0.708139 Final line search alpha, max atom move = 1.34673e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018988 | 0.018988 | 0.018988 | 0.0 | 81.62 Neigh | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 5.16 Comm | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.14 Other | | 0.002248 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10051 -515.84554 -515.84554 200.89242 357.12372 -500.14015 745.69368 -515.84554 0 10058 -515.84665 -515.84665 94.664113 84.237171 105.75837 93.996796 -515.84665 0 Loop time of 0.025245 on 1 procs for 7 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 = -515.84554451 -515.846654401 -515.846654401 Force two-norm initial, final = 0.779195 0.180677 Force max component initial, final = 0.589033 0.0835713 Final line search alpha, max atom move = 2.73652e-07 2.28694e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01919 | 0.01919 | 0.01919 | 0.0 | 76.02 Neigh | 0.0029428 | 0.0029428 | 0.0029428 | 0.0 | 11.66 Comm | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.00217 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10058 -515.88737 -515.88737 -59.136069 215.4555 -243.84365 -149.02005 -515.88737 0 10060 -515.88744 -515.88744 86.86946 103.55622 61.049695 96.002469 -515.88744 0 Loop time of 0.0154929 on 1 procs for 2 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.887373826 -515.887438611 -515.887438611 Force two-norm initial, final = 0.295299 0.148143 Force max component initial, final = 0.192629 0.0817917 Final line search alpha, max atom move = 3.20788e-07 2.62378e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013605 | 0.013605 | 0.013605 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.001388 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10060 -515.93086 -515.93086 -62.274765 324.70439 -338.73834 -172.79034 -515.93086 0 10062 -515.93109 -515.93109 111.45938 85.734905 108.49272 140.15051 -515.93109 0 Loop time of 0.0178251 on 1 procs for 2 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 = -515.93086119 -515.931088512 -515.931088512 Force two-norm initial, final = 0.42843 0.226009 Force max component initial, final = 0.267572 0.110705 Final line search alpha, max atom move = 1.46784e-07 1.62497e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015713 | 0.015713 | 0.015713 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001585 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10062 -515.96849 -515.96849 13.259664 445.03716 -321.38937 -83.868801 -515.96849 0 10069 -515.97075 -515.97075 98.172809 -15.620154 -11.057254 321.19583 -515.97075 0 Loop time of 0.0254221 on 1 procs for 7 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 = -515.968492837 -515.970753985 -515.970753985 Force two-norm initial, final = 0.50416 0.266348 Force max component initial, final = 0.351504 0.253715 Final line search alpha, max atom move = 1.50354e-07 3.8147e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018501 | 0.018501 | 0.018501 | 0.0 | 72.77 Neigh | 0.00404 | 0.00404 | 0.00404 | 0.0 | 15.89 Comm | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Other | | 0.001886 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10069 -515.9927 -515.9927 62.510067 467.42176 -475.82799 195.93643 -515.9927 0 10073 -515.9928 -515.9928 34.491721 37.68152 43.72439 22.069253 -515.9928 0 Loop time of 0.0213711 on 1 procs for 4 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 = -515.992704897 -515.992804564 -515.992804564 Force two-norm initial, final = 0.554835 0.0928664 Force max component initial, final = 0.375794 0.0345418 Final line search alpha, max atom move = 1.10437e-06 3.8147e-08 Iterations, force evaluations = 4 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018667 | 0.018667 | 0.018667 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.002029 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10073 -515.9886 -515.9886 40.748771 496.35106 -421.95784 47.853094 -515.9886 0 10074 -515.9886 -515.9886 40.748771 496.35106 -421.95784 47.853094 -515.9886 0 Loop time of 0.0198832 on 1 procs for 1 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 = -515.988597784 -515.988597784 -515.988597784 Force two-norm initial, final = 0.52154 0.52154 Force max component initial, final = 0.392009 0.392009 Final line search alpha, max atom move = 2.43279e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017553 | 0.017553 | 0.017553 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.13 Other | | 0.001743 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10074 -515.9521 -515.9521 101.7586 878.6077 -863.51891 290.18701 -515.9521 0 10078 -515.95229 -515.95229 33.112797 54.623228 32.103309 12.611854 -515.95229 0 Loop time of 0.032377 on 1 procs for 4 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.952099724 -515.952286195 -515.952286195 Force two-norm initial, final = 1.00475 0.111837 Force max component initial, final = 0.693909 0.0431247 Final line search alpha, max atom move = 8.84573e-07 3.8147e-08 Iterations, force evaluations = 4 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028556 | 0.028556 | 0.028556 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002854 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10078 -515.88148 -515.88148 186.54324 372.87433 -354.45534 541.21074 -515.88148 0 10079 -515.88148 -515.88148 186.54324 372.87433 -354.45534 541.21074 -515.88148 0 Loop time of 0.0170181 on 1 procs for 1 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 = -515.88148119 -515.88148119 -515.88148119 Force two-norm initial, final = 0.643334 0.643334 Force max component initial, final = 0.427455 0.427455 Final line search alpha, max atom move = 2.23105e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014303 | 0.014303 | 0.014303 | 0.0 | 84.05 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 4.56 Comm | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001392 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10079 -515.77658 -515.77658 460.50181 640.57398 -670.94668 1411.8781 -515.77658 0 10091 -515.78624 -515.78624 127.63407 137.91738 122.604 122.38083 -515.78624 0 Loop time of 0.0281379 on 1 procs for 12 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 = -515.776575333 -515.786239933 -515.786239933 Force two-norm initial, final = 1.43812 0.220683 Force max component initial, final = 1.11512 0.108943 Final line search alpha, max atom move = 2.51967e-07 2.745e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02215 | 0.02215 | 0.02215 | 0.0 | 78.72 Neigh | 0.002815 | 0.002815 | 0.002815 | 0.0 | 10.00 Comm | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.10 Other | | 0.002228 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10091 -515.66124 -515.66124 502.58393 334.11176 -86.27995 1259.92 -515.66124 0 10100 -515.66953 -515.66953 -414.58843 -685.42363 141.9352 -700.27688 -515.66953 0 10114 -515.67257 -515.67257 87.72474 -109.34962 55.047679 317.47616 -515.67257 0 Loop time of 0.0539229 on 1 procs for 23 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 = -515.661235434 -515.672573069 -515.672573069 Force two-norm initial, final = 1.13232 0.27569 Force max component initial, final = 0.995387 0.250826 Final line search alpha, max atom move = 1.52994e-07 3.83749e-08 Iterations, force evaluations = 23 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037713 | 0.037713 | 0.037713 | 0.0 | 69.94 Neigh | 0.0095768 | 0.0095768 | 0.0095768 | 0.0 | 17.76 Comm | 0.0020742 | 0.0020742 | 0.0020742 | 0.0 | 3.85 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.09 Other | | 0.004487 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10114 -515.53787 -515.53787 502.66587 -37.225591 -73.226642 1618.4498 -515.53787 0 10130 -515.54657 -515.54657 60.915232 73.894059 -61.578802 170.43044 -515.54657 0 Loop time of 0.0461318 on 1 procs for 16 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 = -515.5378681 -515.54657244 -515.54657244 Force two-norm initial, final = 1.34203 0.207076 Force max component initial, final = 1.27916 0.134686 Final line search alpha, max atom move = 2.83228e-07 3.8147e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032309 | 0.032309 | 0.032309 | 0.0 | 70.04 Neigh | 0.0082874 | 0.0082874 | 0.0082874 | 0.0 | 17.96 Comm | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.09 Other | | 0.003777 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10130 -515.4089 -515.4089 467.88563 -3.5451568 -135.66632 1542.8684 -515.4089 0 10139 -515.41492 -515.41492 346.68843 774.10455 225.59418 40.366567 -515.41492 0 Loop time of 0.0276918 on 1 procs for 9 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.408898041 -515.414922985 -515.414922985 Force two-norm initial, final = 1.27633 0.653155 Force max component initial, final = 1.21996 0.612426 Final line search alpha, max atom move = 1.57331e-08 9.63538e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021522 | 0.021522 | 0.021522 | 0.0 | 77.72 Neigh | 0.002857 | 0.002857 | 0.002857 | 0.0 | 10.32 Comm | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002306 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10139 -515.27184 -515.27184 749.12375 564.95262 189.07734 1493.3413 -515.27184 0 10176 -515.29275 -515.29275 53.666686 49.924948 96.806814 14.268296 -515.29275 0 Loop time of 0.0701141 on 1 procs for 37 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 = -515.271838868 -515.292749608 -515.292749608 Force two-norm initial, final = 1.38318 0.106436 Force max component initial, final = 1.18102 0.0766066 Final line search alpha, max atom move = 9.23008e-07 7.07085e-08 Iterations, force evaluations = 37 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047745 | 0.047745 | 0.047745 | 0.0 | 68.10 Neigh | 0.013577 | 0.013577 | 0.013577 | 0.0 | 19.36 Comm | 0.0033486 | 0.0033486 | 0.0033486 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.005382 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10176 -515.1631 -515.1631 406.56014 -235.19279 116.26292 1338.6103 -515.1631 0 10190 -515.16988 -515.16988 249.06913 304.66267 -188.76458 631.30931 -515.16988 0 Loop time of 0.0389352 on 1 procs for 14 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 = -515.16309529 -515.169875141 -515.169875141 Force two-norm initial, final = 1.15403 0.578554 Force max component initial, final = 1.0594 0.499623 Final line search alpha, max atom move = 2.10438e-08 1.0514e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028556 | 0.028556 | 0.028556 | 0.0 | 73.34 Neigh | 0.0063419 | 0.0063419 | 0.0063419 | 0.0 | 16.29 Comm | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.00267 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10190 -515.17644 -515.17644 228.17734 301.37849 -171.22052 554.37404 -515.17644 0 10193 -515.17644 -515.17644 221.05328 293.79779 -173.18023 542.54228 -515.17644 0 Loop time of 0.0223048 on 1 procs for 3 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.176437166 -515.176439184 -515.176439184 Force two-norm initial, final = 0.522574 0.512393 Force max component initial, final = 0.43884 0.429475 Final line search alpha, max atom move = 4.44112e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01721 | 0.01721 | 0.01721 | 0.0 | 77.16 Neigh | 0.0027041 | 0.0027041 | 0.0027041 | 0.0 | 12.12 Comm | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.06 Other | | 0.001626 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10193 -515.05406 -515.05406 554.61445 -10.206774 -128.72694 1802.7771 -515.05406 0 10200 -515.0583 -515.0583 -56.803959 -182.92056 -215.80077 228.30946 -515.0583 0 10205 -515.05952 -515.05952 68.776613 92.368522 51.669122 62.292194 -515.05952 0 Loop time of 0.0335522 on 1 procs for 12 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 = -515.054060178 -515.059521729 -515.059521729 Force two-norm initial, final = 1.47257 0.152357 Force max component initial, final = 1.42708 0.0731557 Final line search alpha, max atom move = 3.60173e-07 2.63487e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023755 | 0.023755 | 0.023755 | 0.0 | 70.80 Neigh | 0.0062766 | 0.0062766 | 0.0062766 | 0.0 | 18.71 Comm | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 3.60 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.00227 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10205 -514.94472 -514.94472 411.12585 -153.03127 118.08002 1268.3288 -514.94472 0 10218 -514.95262 -514.95262 187.58939 52.450523 143.32336 366.99427 -514.95262 0 Loop time of 0.0447791 on 1 procs for 13 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 = -514.944716856 -514.952615346 -514.952615346 Force two-norm initial, final = 1.10801 0.357109 Force max component initial, final = 1.0044 0.290615 Final line search alpha, max atom move = 6.56315e-08 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031467 | 0.031467 | 0.031467 | 0.0 | 70.27 Neigh | 0.0082085 | 0.0082085 | 0.0082085 | 0.0 | 18.33 Comm | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.07 Other | | 0.003394 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10218 -514.85127 -514.85127 550.09265 -52.809319 220.21352 1482.8738 -514.85127 0 10230 -514.85994 -514.85994 215.38631 111.71661 150.00191 384.44042 -514.85994 0 Loop time of 0.0394468 on 1 procs for 12 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.851269906 -514.859940233 -514.859940233 Force two-norm initial, final = 1.2727 0.391437 Force max component initial, final = 1.17461 0.304514 Final line search alpha, max atom move = 6.64295e-08 2.02287e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026797 | 0.026797 | 0.026797 | 0.0 | 67.93 Neigh | 0.0081196 | 0.0081196 | 0.0081196 | 0.0 | 20.58 Comm | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 3.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.003006 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10230 -514.77659 -514.77659 585.55867 153.65383 227.86145 1375.1607 -514.77659 0 10268 -514.79795 -514.79795 43.405195 10.217435 22.434081 97.564068 -514.79795 0 Loop time of 0.0655429 on 1 procs for 38 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.776592539 -514.797953107 -514.797953107 Force two-norm initial, final = 1.19453 0.116659 Force max component initial, final = 1.08965 0.0773211 Final line search alpha, max atom move = 4.93358e-07 3.8147e-08 Iterations, force evaluations = 38 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042812 | 0.042812 | 0.042812 | 0.0 | 65.32 Neigh | 0.015689 | 0.015689 | 0.015689 | 0.0 | 23.94 Comm | 0.002667 | 0.002667 | 0.002667 | 0.0 | 4.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.06 Other | | 0.004333 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10268 -514.73982 -514.73982 366.1621 128.49287 87.464418 882.529 -514.73982 0 10284 -514.74407 -514.74407 22.021269 75.288918 49.332726 -58.557835 -514.74407 0 Loop time of 0.0396831 on 1 procs for 16 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.739820584 -514.744068773 -514.744068773 Force two-norm initial, final = 0.758537 0.156111 Force max component initial, final = 0.699737 0.0597158 Final line search alpha, max atom move = 2.5577e-07 1.52735e-08 Iterations, force evaluations = 16 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027598 | 0.027598 | 0.027598 | 0.0 | 69.55 Neigh | 0.007714 | 0.007714 | 0.007714 | 0.0 | 19.44 Comm | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.06 Other | | 0.002849 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10284 -514.70619 -514.70619 257.9186 179.68707 94.42747 499.64127 -514.70619 0 10297 -514.70824 -514.70824 171.11348 253.84299 -55.957579 315.45502 -514.70824 0 Loop time of 0.0402551 on 1 procs for 13 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 = -514.706193146 -514.708236488 -514.708236488 Force two-norm initial, final = 0.451057 0.341234 Force max component initial, final = 0.396301 0.25022 Final line search alpha, max atom move = 6.81438e-08 1.7051e-08 Iterations, force evaluations = 13 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030643 | 0.030643 | 0.030643 | 0.0 | 76.12 Neigh | 0.0049498 | 0.0049498 | 0.0049498 | 0.0 | 12.30 Comm | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.003229 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10297 -514.68778 -514.68778 304.58057 317.46109 -35.608284 631.8889 -514.68778 0 10298 -514.68778 -514.68778 304.58057 317.46109 -35.608284 631.8889 -514.68778 0 Loop time of 0.0199821 on 1 procs for 1 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 = -514.68777515 -514.68777515 -514.68777515 Force two-norm initial, final = 0.57993 0.57993 Force max component initial, final = 0.501258 0.501258 Final line search alpha, max atom move = 1.90256e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016832 | 0.016832 | 0.016832 | 0.0 | 84.24 Neigh | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 3.92 Comm | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.13 Other | | 0.00172 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10298 -514.68451 -514.68451 326.50329 340.23946 -45.447204 684.71762 -514.68451 0 10300 -514.68451 -514.68451 303.73863 318.13225 -57.322308 650.40594 -514.68451 0 10305 -514.68451 -514.68451 299.5225 314.03818 -59.445994 643.97532 -514.68451 0 Loop time of 0.036485 on 1 procs for 7 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 = -514.684506437 -514.684514075 -514.684514075 Force two-norm initial, final = 0.626754 0.590688 Force max component initial, final = 0.543166 0.510848 Final line search alpha, max atom move = 1.86684e-08 9.53674e-09 Iterations, force evaluations = 7 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025906 | 0.025906 | 0.025906 | 0.0 | 71.00 Neigh | 0.00648 | 0.00648 | 0.00648 | 0.0 | 17.76 Comm | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 3.83 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002659 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10305 -514.6986 -514.6986 207.22952 297.14577 -99.470647 424.01343 -514.6986 0 10306 -514.6986 -514.6986 207.22952 297.14577 -99.470647 424.01343 -514.6986 0 Loop time of 0.021044 on 1 procs for 1 steps with 116 atoms 114.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.698599449 -514.698599449 -514.698599449 Force two-norm initial, final = 0.434844 0.434844 Force max component initial, final = 0.336362 0.336362 Final line search alpha, max atom move = 5.67052e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017826 | 0.017826 | 0.017826 | 0.0 | 84.71 Neigh | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 3.75 Comm | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001766 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10306 -514.72925 -514.72925 1.6509209 233.16947 -167.30818 -60.908534 -514.72925 0 10307 -514.72925 -514.72925 1.6509209 233.16947 -167.30818 -60.908534 -514.72925 0 Loop time of 0.0169249 on 1 procs for 1 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.729246411 -514.729246411 -514.729246411 Force two-norm initial, final = 0.263594 0.263594 Force max component initial, final = 0.184969 0.184969 Final line search alpha, max atom move = 1.03117e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015147 | 0.015147 | 0.015147 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 2.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001313 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10307 -514.7749 -514.7749 -303.7696 125.82543 -255.7663 -781.36794 -514.7749 0 10309 -514.77504 -514.77504 211.51954 331.9171 193.41371 109.2278 -514.77504 0 Loop time of 0.0175359 on 1 procs for 2 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.774900642 -514.775036108 -514.775036108 Force two-norm initial, final = 0.712002 0.414764 Force max component initial, final = 0.619845 0.263215 Final line search alpha, max atom move = 6.4764e-08 1.70469e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014774 | 0.014774 | 0.014774 | 0.0 | 84.25 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 4.55 Comm | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.06 Other | | 0.001343 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10309 -514.8338 -514.8338 -158.64494 221.57488 94.089978 -791.59966 -514.8338 0 10318 -514.8417 -514.8417 80.622448 81.635552 41.822211 118.40958 -514.8417 0 Loop time of 0.0304029 on 1 procs for 9 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 = -514.833797505 -514.841702713 -514.841702713 Force two-norm initial, final = 0.813966 0.214642 Force max component initial, final = 0.627776 0.0939054 Final line search alpha, max atom move = 2.03114e-07 1.90735e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022349 | 0.022349 | 0.022349 | 0.0 | 73.51 Neigh | 0.0043981 | 0.0043981 | 0.0043981 | 0.0 | 14.47 Comm | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002588 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4327 ave 4327 max 4327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10318 -514.9187 -514.9187 -315.91678 67.494982 -60.398773 -954.84656 -514.9187 0 10324 -514.92528 -514.92528 287.9763 296.19091 328.66615 239.07184 -514.92528 0 Loop time of 0.0289891 on 1 procs for 6 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 = -514.918701072 -514.925280237 -514.925280237 Force two-norm initial, final = 0.833844 0.431639 Force max component initial, final = 0.756987 0.260456 Final line search alpha, max atom move = 6.36427e-08 1.65761e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023248 | 0.023248 | 0.023248 | 0.0 | 80.20 Neigh | 0.0023949 | 0.0023949 | 0.0023949 | 0.0 | 8.26 Comm | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002387 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10324 -515.01635 -515.01635 -93.776899 429.67238 231.13679 -942.13987 -515.01635 0 10333 -515.02423 -515.02423 166.96372 245.57695 73.071841 182.24238 -515.02423 0 Loop time of 0.0308681 on 1 procs for 9 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.016351625 -515.024226349 -515.024226349 Force two-norm initial, final = 0.910492 0.347152 Force max component initial, final = 0.746521 0.194497 Final line search alpha, max atom move = 9.07844e-08 1.76573e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022039 | 0.022039 | 0.022039 | 0.0 | 71.40 Neigh | 0.0055268 | 0.0055268 | 0.0055268 | 0.0 | 17.90 Comm | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 3.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.06 Other | | 0.002103 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10333 -515.12857 -515.12857 -213.57531 489.70088 -10.313613 -1120.1132 -515.12857 0 10335 -515.1289 -515.1289 227.35464 283.16918 176.17963 222.71511 -515.1289 0 Loop time of 0.0232079 on 1 procs for 2 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.128571928 -515.128900058 -515.128900058 Force two-norm initial, final = 1.01497 0.440813 Force max component initial, final = 0.8872 0.224185 Final line search alpha, max atom move = 3.30033e-08 7.39885e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019252 | 0.019252 | 0.019252 | 0.0 | 82.96 Neigh | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 5.24 Comm | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.002033 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10335 -515.23077 -515.23077 -147.4968 520.89308 108.37887 -1071.7624 -515.23077 0 10343 -515.24963 -515.24963 243.72984 267.44759 144.51122 319.23072 -515.24963 0 Loop time of 0.0290639 on 1 procs for 8 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 = -515.230769339 -515.249626596 -515.249626596 Force two-norm initial, final = 1.11015 0.481693 Force max component initial, final = 0.848683 0.252798 Final line search alpha, max atom move = 2.97604e-08 7.52336e-09 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022458 | 0.022458 | 0.022458 | 0.0 | 77.27 Neigh | 0.0031378 | 0.0031378 | 0.0031378 | 0.0 | 10.80 Comm | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 4.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002202 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10343 -515.3627 -515.3627 -188.20819 450.70841 110.82717 -1126.1602 -515.3627 0 10368 -515.3961 -515.3961 159.67302 112.75004 93.957587 272.31144 -515.3961 0 Loop time of 0.0527451 on 1 procs for 25 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 = -515.362696745 -515.396100841 -515.396100841 Force two-norm initial, final = 1.06346 0.29572 Force max component initial, final = 0.891289 0.215542 Final line search alpha, max atom move = 7.60414e-08 1.63902e-08 Iterations, force evaluations = 25 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039099 | 0.039099 | 0.039099 | 0.0 | 74.13 Neigh | 0.0082061 | 0.0082061 | 0.0082061 | 0.0 | 15.56 Comm | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.08 Other | | 0.003632 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10368 -515.51941 -515.51941 -344.5836 183.3033 100.56768 -1317.6218 -515.51941 0 10376 -515.52796 -515.52796 240.91309 114.79334 72.687981 535.25796 -515.52796 0 Loop time of 0.035661 on 1 procs for 8 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.519406574 -515.527960259 -515.527960259 Force two-norm initial, final = 1.15784 0.494752 Force max component initial, final = 1.0422 0.423449 Final line search alpha, max atom move = 3.19883e-08 1.35454e-08 Iterations, force evaluations = 8 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026386 | 0.026386 | 0.026386 | 0.0 | 73.99 Neigh | 0.0053406 | 0.0053406 | 0.0053406 | 0.0 | 14.98 Comm | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002658 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10376 -515.64919 -515.64919 -292.10513 43.515012 113.29457 -1033.125 -515.64919 0 10378 -515.6495 -515.6495 321.57984 323.79702 331.50438 309.43813 -515.6495 0 Loop time of 0.0221329 on 1 procs for 2 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 = -515.649194385 -515.649500632 -515.649500632 Force two-norm initial, final = 0.932538 0.622884 Force max component initial, final = 0.816782 0.261981 Final line search alpha, max atom move = 1.59341e-08 4.17443e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018367 | 0.018367 | 0.018367 | 0.0 | 82.98 Neigh | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 5.68 Comm | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001804 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10378 -515.75273 -515.75273 -182.11782 115.4408 388.49018 -1050.2845 -515.75273 0 10395 -515.80477 -515.80477 259.29314 653.66421 -421.77114 545.98635 -515.80477 0 Loop time of 0.0397708 on 1 procs for 17 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.75273107 -515.804772296 -515.804772296 Force two-norm initial, final = 1.15252 0.786888 Force max component initial, final = 0.830055 0.516327 Final line search alpha, max atom move = 9.06515e-09 4.68058e-09 Iterations, force evaluations = 17 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030185 | 0.030185 | 0.030185 | 0.0 | 75.90 Neigh | 0.0052812 | 0.0052812 | 0.0052812 | 0.0 | 13.28 Comm | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.10 Other | | 0.002907 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10395 -515.9161 -515.9161 -181.33944 382.20666 -224.10678 -702.11821 -515.9161 0 10398 -515.91621 -515.91621 215.30093 242.36727 155.41216 248.12336 -515.91621 0 Loop time of 0.024812 on 1 procs for 3 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.916102558 -515.916209638 -515.916209638 Force two-norm initial, final = 0.717114 0.41743 Force max component initial, final = 0.55452 0.195978 Final line search alpha, max atom move = 4.86624e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020108 | 0.020108 | 0.020108 | 0.0 | 81.04 Neigh | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 7.69 Comm | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.001993 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10398 -515.99622 -515.99622 -89.67144 -81.418789 417.16925 -604.76479 -515.99622 0 10400 -515.99664 -515.99664 -1014.3052 -893.78405 -1650.6532 -498.47825 -515.99664 0 10407 -516.0064 -516.0064 266.02271 -185.597 174.61075 809.05439 -516.0064 0 Loop time of 0.0317931 on 1 procs for 9 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 = -515.996223237 -516.006403444 -516.006403444 Force two-norm initial, final = 0.745215 0.735853 Force max component initial, final = 0.477523 0.638998 Final line search alpha, max atom move = 1.16591e-08 7.45014e-09 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024898 | 0.024898 | 0.024898 | 0.0 | 78.31 Neigh | 0.0032148 | 0.0032148 | 0.0032148 | 0.0 | 10.11 Comm | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 3.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.10 Other | | 0.002564 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10407 -516.05811 -516.05811 112.76798 -555.81841 566.43322 327.68913 -516.05811 0 10421 -516.07008 -516.07008 -0.93756451 107.33157 85.888801 -196.03307 -516.07008 0 Loop time of 0.0350029 on 1 procs for 14 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.058106989 -516.070076932 -516.070076932 Force two-norm initial, final = 0.72871 0.280107 Force max component initial, final = 0.44714 0.154728 Final line search alpha, max atom move = 1.17629e-07 1.82004e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025592 | 0.025592 | 0.025592 | 0.0 | 73.11 Neigh | 0.0055885 | 0.0055885 | 0.0055885 | 0.0 | 15.97 Comm | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.002533 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10421 -516.08571 -516.08571 -41.188564 -339.16889 540.30628 -324.70309 -516.08571 0 10453 -516.105 -516.105 123.4954 81.462383 163.14397 125.87985 -516.105 0 Loop time of 0.0584471 on 1 procs for 32 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.085705088 -516.105001678 -516.105001678 Force two-norm initial, final = 0.599448 0.242531 Force max component initial, final = 0.426528 0.128742 Final line search alpha, max atom move = 1.35306e-07 1.74196e-08 Iterations, force evaluations = 32 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041003 | 0.041003 | 0.041003 | 0.0 | 70.15 Neigh | 0.010892 | 0.010892 | 0.010892 | 0.0 | 18.64 Comm | 0.0022054 | 0.0022054 | 0.0022054 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.08 Other | | 0.0043 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 23 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10453 -516.08611 -516.08611 157.93984 -484.05201 685.62423 272.24731 -516.08611 0 10460 -516.08857 -516.08857 287.86332 255.24158 441.61561 166.73277 -516.08857 0 Loop time of 0.0214009 on 1 procs for 7 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.086107628 -516.088574072 -516.088574072 Force two-norm initial, final = 0.721591 0.475727 Force max component initial, final = 0.541167 0.348488 Final line search alpha, max atom move = 4.4967e-08 1.56705e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017396 | 0.017396 | 0.017396 | 0.0 | 81.28 Neigh | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 7.27 Comm | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001729 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10460 -516.04424 -516.04424 400.94266 -246.95056 932.21587 517.56266 -516.04424 0 10465 -516.04467 -516.04467 412.48739 -20.553943 583.77675 674.23937 -516.04467 0 Loop time of 0.0240791 on 1 procs for 5 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 = -516.044237978 -516.044665131 -516.044665131 Force two-norm initial, final = 0.882907 0.723823 Force max component initial, final = 0.735753 0.532172 Final line search alpha, max atom move = 1.31309e-08 6.98791e-09 Iterations, force evaluations = 5 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02049 | 0.02049 | 0.02049 | 0.0 | 85.09 Neigh | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 3.24 Comm | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.002046 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10465 -515.9849 -515.9849 611.88982 -388.36615 1049.6319 1174.4037 -515.9849 0 10469 -515.98529 -515.98529 274.2735 163.14075 184.93685 474.7429 -515.98529 0 Loop time of 0.0217109 on 1 procs for 4 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.984902959 -515.985294403 -515.985294403 Force two-norm initial, final = 1.29777 0.469852 Force max component initial, final = 0.926892 0.37468 Final line search alpha, max atom move = 4.82442e-08 1.80762e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017592 | 0.017592 | 0.017592 | 0.0 | 81.03 Neigh | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 7.30 Comm | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.001816 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10469 -515.92105 -515.92105 530.64029 -61.589121 604.14394 1049.3661 -515.92105 0 10471 -515.9211 -515.9211 261.68875 -205.48015 331.08531 659.4611 -515.9211 0 Loop time of 0.0226159 on 1 procs for 2 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 = -515.921052772 -515.921096325 -515.921096325 Force two-norm initial, final = 1.01147 0.68724 Force max component initial, final = 0.828361 0.5206 Final line search alpha, max atom move = 1.83188e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018328 | 0.018328 | 0.018328 | 0.0 | 81.04 Neigh | 0.001554 | 0.001554 | 0.001554 | 0.0 | 6.87 Comm | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.15 Other | | 0.001958 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10471 -515.86051 -515.86051 515.80238 -357.64321 680.38883 1224.6615 -515.86051 0 10479 -515.86908 -515.86908 152.97654 -28.615372 397.09756 90.447419 -515.86908 0 Loop time of 0.0281479 on 1 procs for 8 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 = -515.860509928 -515.869075648 -515.869075648 Force two-norm initial, final = 1.23293 0.420276 Force max component initial, final = 0.966883 0.313606 Final line search alpha, max atom move = 6.08199e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022647 | 0.022647 | 0.022647 | 0.0 | 80.46 Neigh | 0.0021133 | 0.0021133 | 0.0021133 | 0.0 | 7.51 Comm | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002445 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10479 -515.82209 -515.82209 359.62648 -140.63173 640.05555 579.45561 -515.82209 0 10480 -515.82209 -515.82209 359.62648 -140.63173 640.05555 579.45561 -515.82209 0 Loop time of 0.018091 on 1 procs for 1 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.822090647 -515.822090647 -515.822090647 Force two-norm initial, final = 0.734507 0.734507 Force max component initial, final = 0.50546 0.50546 Final line search alpha, max atom move = 1.88674e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015225 | 0.015225 | 0.015225 | 0.0 | 84.16 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 4.32 Comm | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.25 Other | | 0.001464 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10480 -515.78635 -515.78635 510.35366 -238.21721 796.91257 972.36562 -515.78635 0 10492 -515.79811 -515.79811 273.85502 250.48104 413.61117 157.47285 -515.79811 0 Loop time of 0.032887 on 1 procs for 12 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 = -515.78634737 -515.798110129 -515.798110129 Force two-norm initial, final = 1.04637 0.4411 Force max component initial, final = 0.76789 0.326709 Final line search alpha, max atom move = 5.13682e-08 1.67824e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02458 | 0.02458 | 0.02458 | 0.0 | 74.74 Neigh | 0.0042858 | 0.0042858 | 0.0042858 | 0.0 | 13.03 Comm | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002811 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10492 -515.77818 -515.77818 400.78575 214.96938 484.7728 502.61508 -515.77818 0 10493 -515.77818 -515.77818 400.78575 214.96938 484.7728 502.61508 -515.77818 0 Loop time of 0.0166819 on 1 procs for 1 steps with 116 atoms 119.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.77817527 -515.77817527 -515.77817527 Force two-norm initial, final = 0.598333 0.598333 Force max component initial, final = 0.397025 0.397025 Final line search alpha, max atom move = 2.40205e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014022 | 0.014022 | 0.014022 | 0.0 | 84.06 Neigh | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 4.63 Comm | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001348 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10493 -515.77144 -515.77144 481.82743 240.31033 471.43122 733.74072 -515.77144 0 10494 -515.77144 -515.77144 481.82743 240.31033 471.43122 733.74072 -515.77144 0 Loop time of 0.016582 on 1 procs for 1 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 = -515.771438089 -515.771438089 -515.771438089 Force two-norm initial, final = 0.731383 0.731383 Force max component initial, final = 0.579596 0.579596 Final line search alpha, max atom move = 1.64541e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013906 | 0.013906 | 0.013906 | 0.0 | 83.86 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 4.81 Comm | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07 Other | | 0.00134 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10494 -515.7781 -515.7781 510.89449 319.19273 374.17125 839.31949 -515.7781 0 10495 -515.7781 -515.7781 510.89449 319.19273 374.17125 839.31949 -515.7781 0 Loop time of 0.0168998 on 1 procs for 1 steps with 116 atoms 118.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778099556 -515.778099556 -515.778099556 Force two-norm initial, final = 0.787887 0.787887 Force max component initial, final = 0.662995 0.662995 Final line search alpha, max atom move = 1.43843e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014226 | 0.014226 | 0.014226 | 0.0 | 84.18 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 4.66 Comm | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001323 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10495 -515.79753 -515.79753 477.28722 421.98185 194.83327 815.04654 -515.79753 0 10496 -515.79753 -515.79753 477.28722 421.98185 194.83327 815.04654 -515.79753 0 Loop time of 0.0174649 on 1 procs for 1 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 = -515.797532291 -515.797532291 -515.797532291 Force two-norm initial, final = 0.774157 0.774157 Force max component initial, final = 0.643821 0.643821 Final line search alpha, max atom move = 1.48127e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014433 | 0.014433 | 0.014433 | 0.0 | 82.64 Neigh | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 5.92 Comm | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001414 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10496 -515.82809 -515.82809 375.7361 520.7004 -63.31854 669.82643 -515.82809 0 10500 -515.82811 -515.82811 334.35455 474.67734 -85.302555 613.68885 -515.82811 0 Loop time of 0.0258269 on 1 procs for 4 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.828092543 -515.828106726 -515.828106726 Force two-norm initial, final = 0.739479 0.689314 Force max component initial, final = 0.529109 0.484769 Final line search alpha, max atom move = 1.96728e-08 9.53674e-09 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019691 | 0.019691 | 0.019691 | 0.0 | 76.24 Neigh | 0.0031722 | 0.0031722 | 0.0031722 | 0.0 | 12.28 Comm | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002031 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10500 -515.86678 -515.86678 181.02862 580.35714 -411.80022 374.52893 -515.86678 0 10505 -515.87221 -515.87221 419.29236 627.66198 199.58003 430.63508 -515.87221 0 Loop time of 0.021656 on 1 procs for 5 steps with 116 atoms 110.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.866777092 -515.87221185 -515.87221185 Force two-norm initial, final = 0.759818 0.63895 Force max component initial, final = 0.458446 0.495721 Final line search alpha, max atom move = 2.05469e-08 1.01855e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016809 | 0.016809 | 0.016809 | 0.0 | 77.62 Neigh | 0.0023785 | 0.0023785 | 0.0023785 | 0.0 | 10.98 Comm | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001673 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10505 -515.91638 -515.91638 266.48066 848.67444 -195.35073 146.11827 -515.91638 0 10514 -515.91871 -515.91871 26.473275 66.23358 37.643849 -24.457603 -515.91871 0 Loop time of 0.0312619 on 1 procs for 9 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.91638069 -515.918705758 -515.918705758 Force two-norm initial, final = 0.724209 0.121262 Force max component initial, final = 0.670267 0.0522998 Final line search alpha, max atom move = 4.585e-07 2.39795e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023734 | 0.023734 | 0.023734 | 0.0 | 75.92 Neigh | 0.0038545 | 0.0038545 | 0.0038545 | 0.0 | 12.33 Comm | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.10 Other | | 0.002554 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10514 -515.9584 -515.9584 -72.155348 455.74032 -402.52849 -269.67787 -515.9584 0 10517 -515.95868 -515.95868 95.91185 108.69109 57.023856 122.0206 -515.95868 0 Loop time of 0.0182321 on 1 procs for 3 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.958395643 -515.95867706 -515.95867706 Force two-norm initial, final = 0.535135 0.170022 Force max component initial, final = 0.359966 0.0963807 Final line search alpha, max atom move = 3.95795e-07 3.8147e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01528 | 0.01528 | 0.01528 | 0.0 | 83.81 Neigh | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 4.48 Comm | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001549 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10517 -515.98181 -515.98181 54.59956 581.41356 -395.31683 -22.298054 -515.98181 0 10518 -515.98181 -515.98181 54.59956 581.41356 -395.31683 -22.298054 -515.98181 0 Loop time of 0.0183771 on 1 procs for 1 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 = -515.981811737 -515.981811737 -515.981811737 Force two-norm initial, final = 0.571725 0.571725 Force max component initial, final = 0.459185 0.459185 Final line search alpha, max atom move = 2.07688e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015315 | 0.015315 | 0.015315 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.002539 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10518 -515.97919 -515.97919 61.1331 1036.3274 -840.62965 -12.298467 -515.97919 0 10524 -515.98016 -515.98016 312.89409 93.070887 643.83315 201.77824 -515.98016 0 Loop time of 0.0209811 on 1 procs for 6 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 = -515.979186345 -515.980163238 -515.980163238 Force two-norm initial, final = 1.06203 0.545416 Force max component initial, final = 0.818465 0.508744 Final line search alpha, max atom move = 3.74913e-08 1.90735e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017446 | 0.017446 | 0.017446 | 0.0 | 83.15 Neigh | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 5.55 Comm | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001695 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 3 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 : 10524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10524 -515.94567 -515.94567 373.74166 481.52773 212.59564 427.10162 -515.94567 0 10525 -515.94567 -515.94567 373.74166 481.52773 212.59564 427.10162 -515.94567 0 Loop time of 0.0166662 on 1 procs for 1 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 = -515.945667039 -515.945667039 -515.945667039 Force two-norm initial, final = 0.552445 0.552445 Force max component initial, final = 0.380239 0.380239 Final line search alpha, max atom move = 2.50809e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013779 | 0.013779 | 0.013779 | 0.0 | 82.68 Neigh | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 4.46 Comm | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 4.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001406 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10525 -515.87637 -515.87637 527.60445 801.1674 -163.74443 945.39037 -515.87637 0 10528 -515.87643 -515.87643 190.08496 395.93642 -298.44567 472.76412 -515.87643 0 Loop time of 0.0226381 on 1 procs for 3 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.876373885 -515.87642508 -515.87642508 Force two-norm initial, final = 1.03059 0.616467 Force max component initial, final = 0.746529 0.373345 Final line search alpha, max atom move = 2.5544e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017645 | 0.017645 | 0.017645 | 0.0 | 77.95 Neigh | 0.002321 | 0.002321 | 0.002321 | 0.0 | 10.25 Comm | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001875 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10528 -515.77275 -515.77275 462.0849 656.37135 -606.58359 1336.4669 -515.77275 0 10540 -515.78351 -515.78351 115.3429 139.30711 89.632099 117.0895 -515.78351 0 Loop time of 0.0247741 on 1 procs for 12 steps with 116 atoms 113.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.772745301 -515.783512996 -515.783512996 Force two-norm initial, final = 1.39314 0.210778 Force max component initial, final = 1.05554 0.110041 Final line search alpha, max atom move = 2.70389e-07 2.97538e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019564 | 0.019564 | 0.019564 | 0.0 | 78.97 Neigh | 0.0023198 | 0.0023198 | 0.0023198 | 0.0 | 9.36 Comm | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.002026 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10540 -515.65981 -515.65981 483.42415 322.04309 -114.89277 1243.1221 -515.65981 0 10564 -515.67189 -515.67189 174.79184 336.10098 66.242497 122.03204 -515.67189 0 Loop time of 0.038717 on 1 procs for 24 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 = -515.65980636 -515.671888389 -515.671888389 Force two-norm initial, final = 1.11881 0.299643 Force max component initial, final = 0.982113 0.265656 Final line search alpha, max atom move = 1.23089e-07 3.26993e-08 Iterations, force evaluations = 24 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028247 | 0.028247 | 0.028247 | 0.0 | 72.96 Neigh | 0.0061502 | 0.0061502 | 0.0061502 | 0.0 | 15.89 Comm | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.002841 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10564 -515.53876 -515.53876 586.55286 402.27761 -55.04888 1412.4298 -515.53876 0 10580 -515.54634 -515.54634 51.445685 37.40621 43.926356 73.00449 -515.54634 0 Loop time of 0.03443 on 1 procs for 16 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 = -515.538760806 -515.546336305 -515.546336305 Force two-norm initial, final = 1.22271 0.158878 Force max component initial, final = 1.11628 0.0576965 Final line search alpha, max atom move = 3.30583e-07 1.90735e-08 Iterations, force evaluations = 16 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025208 | 0.025208 | 0.025208 | 0.0 | 73.21 Neigh | 0.0052726 | 0.0052726 | 0.0052726 | 0.0 | 15.31 Comm | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.002665 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10580 -515.40781 -515.40781 458.91031 -44.474495 -34.467141 1455.6726 -515.40781 0 10591 -515.41515 -515.41515 174.84056 137.12219 166.33752 221.06197 -515.41515 0 Loop time of 0.0311019 on 1 procs for 11 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 = -515.407813049 -515.415148771 -515.415148771 Force two-norm initial, final = 1.21028 0.295488 Force max component initial, final = 1.15098 0.174758 Final line search alpha, max atom move = 1.09142e-07 1.90735e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021517 | 0.021517 | 0.021517 | 0.0 | 69.18 Neigh | 0.0061293 | 0.0061293 | 0.0061293 | 0.0 | 19.71 Comm | 0.001214 | 0.001214 | 0.001214 | 0.0 | 3.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.002213 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10591 -515.27124 -515.27124 582.49773 -70.402518 127.73586 1690.1599 -515.27124 0 10600 -515.28419 -515.28419 -148.79545 -65.847019 -435.56661 55.027296 -515.28419 0 10630 -515.29405 -515.29405 177.28902 672.1517 174.1561 -314.44075 -515.29405 0 Loop time of 0.0620179 on 1 procs for 39 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 = -515.27124322 -515.294052371 -515.294052371 Force two-norm initial, final = 1.45978 0.606172 Force max component initial, final = 1.33676 0.532098 Final line search alpha, max atom move = 2.89212e-08 1.53889e-08 Iterations, force evaluations = 39 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042217 | 0.042217 | 0.042217 | 0.0 | 68.07 Neigh | 0.013061 | 0.013061 | 0.013061 | 0.0 | 21.06 Comm | 0.002439 | 0.002439 | 0.002439 | 0.0 | 3.93 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.07 Other | | 0.004238 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10630 -515.16265 -515.16265 535.10474 387.38766 185.30355 1032.623 -515.16265 0 10650 -515.17036 -515.17036 120.94105 191.85759 146.18075 24.784825 -515.17036 0 Loop time of 0.0415492 on 1 procs for 20 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.1626481 -515.170361884 -515.170361884 Force two-norm initial, final = 0.971918 0.22259 Force max component initial, final = 0.817126 0.151873 Final line search alpha, max atom move = 2.37808e-07 3.61167e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029211 | 0.029211 | 0.029211 | 0.0 | 70.30 Neigh | 0.007787 | 0.007787 | 0.007787 | 0.0 | 18.74 Comm | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.07 Other | | 0.002996 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10650 -515.18339 -515.18339 81.901352 185.83586 186.19786 -126.32966 -515.18339 0 10651 -515.18339 -515.18339 81.901352 185.83586 186.19786 -126.32966 -515.18339 0 Loop time of 0.0163171 on 1 procs for 1 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.183394684 -515.183394684 -515.183394684 Force two-norm initial, final = 0.250398 0.250398 Force max component initial, final = 0.147396 0.147396 Final line search alpha, max atom move = 1.29403e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014489 | 0.014489 | 0.014489 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001354 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10651 -515.05953 -515.05953 410.44131 -124.57221 211.8802 1144.0159 -515.05953 0 10672 -515.06727 -515.06727 53.055198 61.730521 85.616677 11.818397 -515.06727 0 Loop time of 0.0447459 on 1 procs for 21 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 = -515.059531534 -515.067265775 -515.067265775 Force two-norm initial, final = 1.01589 0.161885 Force max component initial, final = 0.905615 0.0677906 Final line search alpha, max atom move = 2.81359e-07 1.90735e-08 Iterations, force evaluations = 21 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033464 | 0.033464 | 0.033464 | 0.0 | 74.79 Neigh | 0.0064645 | 0.0064645 | 0.0064645 | 0.0 | 14.45 Comm | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.09 Other | | 0.003225 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10672 -514.95431 -514.95431 380.3137 -186.37436 136.2649 1191.0506 -514.95431 0 10684 -514.96059 -514.96059 136.12934 126.53204 126.66857 155.1874 -514.96059 0 Loop time of 0.0308979 on 1 procs for 12 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.95431069 -514.960585892 -514.960585892 Force two-norm initial, final = 1.01325 0.242471 Force max component initial, final = 0.943178 0.122877 Final line search alpha, max atom move = 1.10057e-07 1.35234e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022583 | 0.022583 | 0.022583 | 0.0 | 73.09 Neigh | 0.0051003 | 0.0051003 | 0.0051003 | 0.0 | 16.51 Comm | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.08 Other | | 0.002115 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 13 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10684 -514.85889 -514.85889 493.6649 15.348213 197.17014 1268.4763 -514.85889 0 10700 -514.86925 -514.86925 59.531455 338.35084 -387.87966 228.12319 -514.86925 0 10712 -514.8719 -514.8719 66.712189 113.5811 -66.420633 152.9761 -514.8719 0 Loop time of 0.052634 on 1 procs for 28 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.858894425 -514.871899298 -514.871899298 Force two-norm initial, final = 1.10777 0.222491 Force max component initial, final = 1.00474 0.121185 Final line search alpha, max atom move = 1.57391e-07 1.90735e-08 Iterations, force evaluations = 28 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036816 | 0.036816 | 0.036816 | 0.0 | 69.95 Neigh | 0.010331 | 0.010331 | 0.010331 | 0.0 | 19.63 Comm | 0.0019412 | 0.0019412 | 0.0019412 | 0.0 | 3.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.08 Other | | 0.003488 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10712 -514.79203 -514.79203 428.27398 162.2932 11.241367 1111.2874 -514.79203 0 10729 -514.79872 -514.79872 131.86862 292.52785 38.982985 64.095024 -514.79872 0 Loop time of 0.034482 on 1 procs for 17 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.792025389 -514.798724023 -514.798724023 Force two-norm initial, final = 0.926273 0.291983 Force max component initial, final = 0.880644 0.231905 Final line search alpha, max atom move = 7.93536e-08 1.84025e-08 Iterations, force evaluations = 17 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026801 | 0.026801 | 0.026801 | 0.0 | 77.72 Neigh | 0.0039961 | 0.0039961 | 0.0039961 | 0.0 | 11.59 Comm | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.10 Other | | 0.002527 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10729 -514.73944 -514.73944 448.61735 399.7829 106.39862 839.67053 -514.73944 0 10731 -514.73945 -514.73945 397.82523 353.23617 72.007047 768.23246 -514.73945 0 Loop time of 0.0224891 on 1 procs for 2 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.739443264 -514.73944898 -514.73944898 Force two-norm initial, final = 0.767699 0.700969 Force max component initial, final = 0.665628 0.609004 Final line search alpha, max atom move = 1.56596e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018378 | 0.018378 | 0.018378 | 0.0 | 81.72 Neigh | 0.001543 | 0.001543 | 0.001543 | 0.0 | 6.86 Comm | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.001831 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10731 -514.69693 -514.69693 634.52123 439.40722 121.71406 1342.4424 -514.69693 0 10739 -514.70169 -514.70169 262.2434 208.25936 231.71157 346.75928 -514.70169 0 Loop time of 0.0287559 on 1 procs for 8 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 = -514.696927945 -514.70168557 -514.70168557 Force two-norm initial, final = 1.16958 0.463317 Force max component initial, final = 1.06422 0.27492 Final line search alpha, max atom move = 4.91447e-08 1.35109e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020473 | 0.020473 | 0.020473 | 0.0 | 71.20 Neigh | 0.0050845 | 0.0050845 | 0.0050845 | 0.0 | 17.68 Comm | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.12 Other | | 0.002121 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10739 -514.6808 -514.6808 392.29889 266.05244 254.58986 656.25437 -514.6808 0 10740 -514.6808 -514.6808 392.29889 266.05244 254.58986 656.25437 -514.6808 0 Loop time of 0.0169191 on 1 procs for 1 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 = -514.680797521 -514.680797521 -514.680797521 Force two-norm initial, final = 0.644103 0.644103 Force max component initial, final = 0.520468 0.520468 Final line search alpha, max atom move = 1.83234e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014212 | 0.014212 | 0.014212 | 0.0 | 84.00 Neigh | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 5.41 Comm | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 0.07 Other | | 0.001286 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10740 -514.67772 -514.67772 413.6202 287.77544 245.25365 707.83151 -514.67772 0 10741 -514.67772 -514.67772 413.6202 287.77544 245.25365 707.83151 -514.67772 0 Loop time of 0.0171459 on 1 procs for 1 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.677715612 -514.677715612 -514.677715612 Force two-norm initial, final = 0.679815 0.679815 Force max component initial, final = 0.561373 0.561373 Final line search alpha, max atom move = 1.69883e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014527 | 0.014527 | 0.014527 | 0.0 | 84.73 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 4.50 Comm | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.00129 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10741 -514.69263 -514.69263 323.61084 273.78848 203.21645 493.82758 -514.69263 0 10742 -514.69263 -514.69263 323.61084 273.78848 203.21645 493.82758 -514.69263 0 Loop time of 0.0168331 on 1 procs for 1 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 = -514.692634339 -514.692634339 -514.692634339 Force two-norm initial, final = 0.542834 0.542834 Force max component initial, final = 0.391649 0.391649 Final line search alpha, max atom move = 2.43502e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014186 | 0.014186 | 0.014186 | 0.0 | 84.28 Neigh | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 4.73 Comm | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.15 Other | | 0.001311 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10742 -514.72476 -514.72476 121.42753 217.34298 132.22605 14.713551 -514.72476 0 10743 -514.72476 -514.72476 121.42753 217.34298 132.22605 14.713551 -514.72476 0 Loop time of 0.0160899 on 1 procs for 1 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 = -514.724759911 -514.724759911 -514.724759911 Force two-norm initial, final = 0.394373 0.394373 Force max component initial, final = 0.172372 0.172372 Final line search alpha, max atom move = 5.53265e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014199 | 0.014199 | 0.014199 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001425 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10743 -514.77255 -514.77255 -179.11117 121.18955 40.3678 -698.89087 -514.77255 0 10750 -514.7795 -514.7795 114.9083 165.9692 -48.16728 226.923 -514.7795 0 Loop time of 0.0245662 on 1 procs for 7 steps with 116 atoms 114.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.772547431 -514.779497597 -514.779497597 Force two-norm initial, final = 0.74614 0.265901 Force max component initial, final = 0.554282 0.179969 Final line search alpha, max atom move = 1.41956e-07 2.55476e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01959 | 0.01959 | 0.01959 | 0.0 | 79.74 Neigh | 0.002358 | 0.002358 | 0.002358 | 0.0 | 9.60 Comm | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.001836 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10750 -514.8463 -514.8463 -260.97448 83.552379 -150.82787 -715.64795 -514.8463 0 10752 -514.8464 -514.8464 218.09904 286.75067 213.52804 154.0184 -514.8464 0 Loop time of 0.018312 on 1 procs for 2 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 = -514.846300938 -514.846398727 -514.846398727 Force two-norm initial, final = 0.653638 0.426509 Force max component initial, final = 0.567398 0.22728 Final line search alpha, max atom move = 3.76061e-08 8.54709e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015549 | 0.015549 | 0.015549 | 0.0 | 84.91 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 4.29 Comm | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001393 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4186 ave 4186 max 4186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10752 -514.92427 -514.92427 -169.11293 282.83604 112.61094 -902.78577 -514.92427 0 10759 -514.93549 -514.93549 390.06757 593.76373 361.31955 215.11944 -514.93549 0 Loop time of 0.026181 on 1 procs for 7 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 = -514.92427218 -514.935490169 -514.935490169 Force two-norm initial, final = 0.931444 0.609549 Force max component initial, final = 0.715572 0.470423 Final line search alpha, max atom move = 1.8026e-08 8.47986e-09 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020272 | 0.020272 | 0.020272 | 0.0 | 77.43 Neigh | 0.0031009 | 0.0031009 | 0.0031009 | 0.0 | 11.84 Comm | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.001906 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10759 -515.02949 -515.02949 12.324019 742.19218 270.77899 -975.99912 -515.02949 0 10771 -515.04029 -515.04029 22.269261 62.676194 40.294631 -36.163043 -515.04029 0 Loop time of 0.0275731 on 1 procs for 12 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.029489709 -515.040287549 -515.040287549 Force two-norm initial, final = 1.07463 0.161689 Force max component initial, final = 0.7732 0.0496293 Final line search alpha, max atom move = 3.84319e-07 1.90735e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022544 | 0.022544 | 0.022544 | 0.0 | 81.76 Neigh | 0.0019321 | 0.0019321 | 0.0019321 | 0.0 | 7.01 Comm | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.08 Other | | 0.00221 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 5 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10771 -515.14505 -515.14505 -347.73096 312.0912 -28.504889 -1326.7792 -515.14505 0 10773 -515.14551 -515.14551 344.14217 416.20776 325.42938 290.78937 -515.14551 0 Loop time of 0.0186341 on 1 procs for 2 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.145050874 -515.145508795 -515.145508795 Force two-norm initial, final = 1.16996 0.655778 Force max component initial, final = 1.05087 0.329482 Final line search alpha, max atom move = 2.38038e-08 7.84294e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015861 | 0.015861 | 0.015861 | 0.0 | 85.12 Neigh | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 4.23 Comm | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001428 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10773 -515.24758 -515.24758 -21.756349 655.24647 275.65359 -996.16911 -515.24758 0 10795 -515.27886 -515.27886 577.19926 830.73993 339.42974 561.42812 -515.27886 0 Loop time of 0.0388911 on 1 procs for 22 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 = -515.24757873 -515.278859941 -515.278859941 Force two-norm initial, final = 1.23421 0.864424 Force max component initial, final = 0.788691 0.657173 Final line search alpha, max atom move = 1.2055e-08 7.92223e-09 Iterations, force evaluations = 22 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031103 | 0.031103 | 0.031103 | 0.0 | 79.97 Neigh | 0.0035961 | 0.0035961 | 0.0035961 | 0.0 | 9.25 Comm | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.10 Other | | 0.002914 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10795 -515.404 -515.404 112.75082 1019.3044 331.46812 -1012.52 -515.404 0 10800 -515.40809 -515.40809 -451.85134 -610.35468 -289.1186 -456.08076 -515.40809 0 10803 -515.40839 -515.40839 155.56048 198.27067 150.42659 117.98417 -515.40839 0 Loop time of 0.0256491 on 1 procs for 8 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 = -515.404004107 -515.408390262 -515.408390262 Force two-norm initial, final = 1.21716 0.274622 Force max component initial, final = 0.806337 0.156771 Final line search alpha, max atom move = 1.20528e-07 1.88953e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019109 | 0.019109 | 0.019109 | 0.0 | 74.50 Neigh | 0.0038567 | 0.0038567 | 0.0038567 | 0.0 | 15.04 Comm | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 3.48 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.07 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.07 Other | | 0.001755 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10803 -515.52928 -515.52928 -339.26972 262.51142 162.76428 -1443.0849 -515.52928 0 10805 -515.52982 -515.52982 335.95533 382.62787 352.22814 273.00997 -515.52982 0 Loop time of 0.0180991 on 1 procs for 2 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.529283572 -515.529823302 -515.529823302 Force two-norm initial, final = 1.24353 0.63269 Force max component initial, final = 1.14145 0.302503 Final line search alpha, max atom move = 2.71409e-08 8.2102e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015343 | 0.015343 | 0.015343 | 0.0 | 84.77 Neigh | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 4.15 Comm | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001472 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10805 -515.63659 -515.63659 -157.60052 305.77594 374.78701 -1153.3645 -515.63659 0 10831 -515.69131 -515.69131 188.79065 27.498859 494.45615 44.416951 -515.69131 0 Loop time of 0.0498478 on 1 procs for 26 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 = -515.636586701 -515.691310288 -515.691310288 Force two-norm initial, final = 1.24316 0.419507 Force max component initial, final = 0.911934 0.390767 Final line search alpha, max atom move = 4.67743e-08 1.82778e-08 Iterations, force evaluations = 26 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036258 | 0.036258 | 0.036258 | 0.0 | 72.74 Neigh | 0.0081978 | 0.0081978 | 0.0081978 | 0.0 | 16.45 Comm | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.08 Other | | 0.003592 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10831 -515.81556 -515.81556 -327.47787 -147.72522 605.37945 -1440.0878 -515.81556 0 10833 -515.81607 -515.81607 348.29921 289.12958 457.08987 298.67819 -515.81607 0 Loop time of 0.018368 on 1 procs for 2 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 = -515.815556623 -515.816069739 -515.816069739 Force two-norm initial, final = 1.30189 0.628145 Force max component initial, final = 1.1378 0.360919 Final line search alpha, max atom move = 2.062e-08 7.44215e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015617 | 0.015617 | 0.015617 | 0.0 | 85.02 Neigh | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 4.36 Comm | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001404 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10833 -515.91436 -515.91436 -69.906977 25.242073 610.781 -845.744 -515.91436 0 10839 -515.92963 -515.92963 384.16494 308.20902 384.39506 459.89076 -515.92963 0 Loop time of 0.0232871 on 1 procs for 6 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.914358048 -515.929629215 -515.929629215 Force two-norm initial, final = 1.05826 0.585505 Force max component initial, final = 0.667959 0.363259 Final line search alpha, max atom move = 2.62533e-08 9.53674e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019199 | 0.019199 | 0.019199 | 0.0 | 82.45 Neigh | 0.00157 | 0.00157 | 0.00157 | 0.0 | 6.74 Comm | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.08 Other | | 0.001803 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10839 -516.00637 -516.00637 95.273878 -7.6209596 642.25403 -348.81143 -516.00637 0 10847 -516.0148 -516.0148 168.97528 143.91098 186.43963 176.57522 -516.0148 0 Loop time of 0.0232668 on 1 procs for 8 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.006374475 -516.014796269 -516.014796269 Force two-norm initial, final = 0.688907 0.301971 Force max component initial, final = 0.507066 0.147156 Final line search alpha, max atom move = 9.14243e-08 1.34536e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018994 | 0.018994 | 0.018994 | 0.0 | 81.64 Neigh | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 7.58 Comm | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.07 Other | | 0.001755 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10847 -516.06074 -516.06074 21.248543 -233.67665 549.43372 -252.01144 -516.06074 0 10866 -516.07504 -516.07504 486.66779 534.9663 68.71963 856.31743 -516.07504 0 Loop time of 0.036407 on 1 procs for 19 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 = -516.060741096 -516.075037141 -516.075037141 Force two-norm initial, final = 0.548353 0.810049 Force max component initial, final = 0.433742 0.676058 Final line search alpha, max atom move = 1.52146e-08 1.02859e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026939 | 0.026939 | 0.026939 | 0.0 | 73.99 Neigh | 0.0055892 | 0.0055892 | 0.0055892 | 0.0 | 15.35 Comm | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.09 Other | | 0.00257 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19552 ave 19552 max 19552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19552 Ave neighs/atom = 168.552 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10866 -516.08551 -516.08551 451.57057 70.34659 506.80914 777.55599 -516.08551 0 10867 -516.08551 -516.08551 451.57057 70.34659 506.80914 777.55599 -516.08551 0 Loop time of 0.0169909 on 1 procs for 1 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 = -516.085505248 -516.085505248 -516.085505248 Force two-norm initial, final = 0.749059 0.749059 Force max component initial, final = 0.613642 0.613642 Final line search alpha, max atom move = 1.55412e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014394 | 0.014394 | 0.014394 | 0.0 | 84.71 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 4.47 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.10 Other | | 0.001286 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10867 -516.06303 -516.06303 500.6534 -439.8924 969.1039 972.74869 -516.06303 0 10875 -516.06422 -516.06422 96.541478 60.224809 210.98816 18.411461 -516.06422 0 Loop time of 0.0238941 on 1 procs for 8 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 = -516.063030858 -516.064221442 -516.064221442 Force two-norm initial, final = 1.14414 0.195007 Force max component initial, final = 0.767687 0.166501 Final line search alpha, max atom move = 2.29109e-07 3.8147e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019706 | 0.019706 | 0.019706 | 0.0 | 82.47 Neigh | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 6.48 Comm | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.001872 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10875 -516.01697 -516.01697 229.93736 -415.8886 682.27148 423.42919 -516.01697 0 10879 -516.01727 -516.01727 231.56837 -21.19498 243.40333 472.49676 -516.01727 0 Loop time of 0.019376 on 1 procs for 4 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.016969356 -516.017269575 -516.017269575 Force two-norm initial, final = 0.730465 0.443916 Force max component initial, final = 0.538565 0.372981 Final line search alpha, max atom move = 4.60927e-08 1.71917e-08 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016481 | 0.016481 | 0.016481 | 0.0 | 85.06 Neigh | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 4.03 Comm | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001522 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10879 -515.956 -515.956 452.44011 -365.55598 695.8729 1027.0034 -515.956 0 10885 -515.95861 -515.95861 510.97665 250.74388 349.12214 933.06392 -515.95861 0 Loop time of 0.0244589 on 1 procs for 6 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 = -515.956000622 -515.958609911 -515.958609911 Force two-norm initial, final = 1.05889 0.81874 Force max component initial, final = 0.810684 0.736486 Final line search alpha, max atom move = 1.25643e-08 9.25346e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018772 | 0.018772 | 0.018772 | 0.0 | 76.75 Neigh | 0.0030978 | 0.0030978 | 0.0030978 | 0.0 | 12.67 Comm | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.001742 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10885 -515.89654 -515.89654 785.96144 69.700414 741.10533 1547.0786 -515.89654 0 10895 -515.89847 -515.89847 62.835717 -47.955316 312.1189 -75.656435 -515.89847 0 Loop time of 0.027631 on 1 procs for 10 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.896535417 -515.898473846 -515.898473846 Force two-norm initial, final = 1.36561 0.294982 Force max component initial, final = 1.2212 0.246487 Final line search alpha, max atom move = 7.73814e-08 1.90735e-08 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02216 | 0.02216 | 0.02216 | 0.0 | 80.20 Neigh | 0.0024884 | 0.0024884 | 0.0024884 | 0.0 | 9.01 Comm | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.10 Other | | 0.00209 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10895 -515.84368 -515.84368 331.16691 -154.26866 623.14623 524.62317 -515.84368 0 10896 -515.84368 -515.84368 331.16691 -154.26866 623.14623 524.62317 -515.84368 0 Loop time of 0.0159121 on 1 procs for 1 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 = -515.843675771 -515.843675771 -515.843675771 Force two-norm initial, final = 0.663209 0.663209 Force max component initial, final = 0.492104 0.492104 Final line search alpha, max atom move = 1.93795e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014109 | 0.014109 | 0.014109 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001353 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10896 -515.7974 -515.7974 552.17746 -257.97856 857.92107 1056.5899 -515.7974 0 10897 -515.7974 -515.7974 552.17746 -257.97856 857.92107 1056.5899 -515.7974 0 Loop time of 0.0184729 on 1 procs for 1 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 = -515.79740344 -515.79740344 -515.79740344 Force two-norm initial, final = 1.1103 1.1103 Force max component initial, final = 0.834399 0.834399 Final line search alpha, max atom move = 5.71474e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015634 | 0.015634 | 0.015634 | 0.0 | 84.63 Neigh | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 4.30 Comm | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001482 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10897 -515.76264 -515.76264 716.53543 -347.04581 1010.2094 1486.4427 -515.76264 0 10900 -515.7631 -515.7631 404.55019 285.84913 211.49708 716.30437 -515.7631 0 10908 -515.76735 -515.76735 172.23505 339.31213 -419.40447 596.79749 -515.76735 0 Loop time of 0.032459 on 1 procs for 11 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 = -515.762642947 -515.767350429 -515.767350429 Force two-norm initial, final = 1.47023 0.644143 Force max component initial, final = 1.17386 0.471338 Final line search alpha, max atom move = 2.02333e-08 9.53674e-09 Iterations, force evaluations = 11 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025631 | 0.025631 | 0.025631 | 0.0 | 78.96 Neigh | 0.0031679 | 0.0031679 | 0.0031679 | 0.0 | 9.76 Comm | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 3.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.002572 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10908 -515.74723 -515.74723 292.9308 302.65796 -352.32196 928.45639 -515.74723 0 10919 -515.74948 -515.74948 488.48906 -150.22102 622.37109 993.3171 -515.74948 0 Loop time of 0.0333362 on 1 procs for 11 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 = -515.747232433 -515.749479295 -515.749479295 Force two-norm initial, final = 0.831331 0.937204 Force max component initial, final = 0.733471 0.784628 Final line search alpha, max atom move = 1.21545e-08 9.53674e-09 Iterations, force evaluations = 11 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022407 | 0.022407 | 0.022407 | 0.0 | 67.21 Neigh | 0.0073709 | 0.0073709 | 0.0073709 | 0.0 | 22.11 Comm | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002229 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 19 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10919 -515.74348 -515.74348 566.98667 -123.72385 609.18744 1215.4964 -515.74348 0 10920 -515.74348 -515.74348 566.98667 -123.72385 609.18744 1215.4964 -515.74348 0 Loop time of 0.0182931 on 1 procs for 1 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.743475953 -515.743475953 -515.743475953 Force two-norm initial, final = 1.08251 1.08251 Force max component initial, final = 0.960175 0.960175 Final line search alpha, max atom move = 9.9323e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015306 | 0.015306 | 0.015306 | 0.0 | 83.67 Neigh | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 4.83 Comm | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001522 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10920 -515.75106 -515.75106 591.75077 -45.297607 514.70521 1305.8447 -515.75106 0 10921 -515.75106 -515.75106 591.75077 -45.297607 514.70521 1305.8447 -515.75106 0 Loop time of 0.0166509 on 1 procs for 1 steps with 116 atoms 120.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.751059876 -515.751059876 -515.751059876 Force two-norm initial, final = 1.11597 1.11597 Force max component initial, final = 1.03154 1.03154 Final line search alpha, max atom move = 9.24511e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013999 | 0.013999 | 0.013999 | 0.0 | 84.07 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 4.67 Comm | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.08 Other | | 0.001344 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10921 -515.77157 -515.77157 550.82833 54.554484 338.77944 1259.1511 -515.77157 0 10922 -515.77157 -515.77157 550.82833 54.554484 338.77944 1259.1511 -515.77157 0 Loop time of 0.01686 on 1 procs for 1 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 = -515.77157079 -515.77157079 -515.77157079 Force two-norm initial, final = 1.04653 1.04653 Force max component initial, final = 0.994659 0.994659 Final line search alpha, max atom move = 9.58795e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0142 | 0.0142 | 0.0142 | 0.0 | 84.22 Neigh | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 4.57 Comm | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001364 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10922 -515.80335 -515.80335 440.372 150.42109 85.677729 1085.0172 -515.80335 0 10923 -515.80335 -515.80335 440.372 150.42109 85.677729 1085.0172 -515.80335 0 Loop time of 0.0168741 on 1 procs for 1 steps with 116 atoms 118.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.803345759 -515.803345759 -515.803345759 Force two-norm initial, final = 0.910225 0.910225 Force max component initial, final = 0.857103 0.857103 Final line search alpha, max atom move = 1.11267e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014089 | 0.014089 | 0.014089 | 0.0 | 83.50 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 4.49 Comm | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001416 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10923 -515.84337 -515.84337 279.49347 255.88843 -233.54588 816.13785 -515.84337 0 10932 -515.8477 -515.8477 200.41025 225.04217 194.87232 181.31626 -515.8477 0 Loop time of 0.0271628 on 1 procs for 9 steps with 116 atoms 103.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.843366718 -515.847698484 -515.847698484 Force two-norm initial, final = 0.802209 0.290508 Force max component initial, final = 0.644704 0.177778 Final line search alpha, max atom move = 8.30267e-08 1.47603e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021042 | 0.021042 | 0.021042 | 0.0 | 77.47 Neigh | 0.0031035 | 0.0031035 | 0.0031035 | 0.0 | 11.43 Comm | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.11 Other | | 0.002082 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10932 -515.89296 -515.89296 36.695973 432.15364 -186.57991 -135.48581 -515.89296 0 10937 -515.89448 -515.89448 238.1823 379.37082 593.6822 -258.50612 -515.89448 0 Loop time of 0.0208669 on 1 procs for 5 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 = -515.892957145 -515.894477176 -515.894477176 Force two-norm initial, final = 0.431718 0.597058 Force max component initial, final = 0.341378 0.469049 Final line search alpha, max atom move = 2.02586e-08 9.50229e-09 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016975 | 0.016975 | 0.016975 | 0.0 | 81.35 Neigh | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 7.96 Comm | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.001569 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10937 -515.93567 -515.93567 124.37412 739.68458 175.90021 -542.46244 -515.93567 0 10941 -515.93594 -515.93594 27.419488 47.593072 288.46698 -253.80159 -515.93594 0 Loop time of 0.0217578 on 1 procs for 4 steps with 116 atoms 110.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.93566757 -515.935936115 -515.935936115 Force two-norm initial, final = 0.747106 0.325689 Force max component initial, final = 0.584228 0.227877 Final line search alpha, max atom move = 7.67825e-08 1.7497e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017802 | 0.017802 | 0.017802 | 0.0 | 81.82 Neigh | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 7.22 Comm | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.12 Other | | 0.001674 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10941 -515.96167 -515.96167 -24.556904 492.73243 -130.95827 -435.44487 -515.96167 0 10943 -515.96183 -515.96183 28.342366 -4.8930037 -20.968601 110.8887 -515.96183 0 Loop time of 0.0184011 on 1 procs for 2 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.96166767 -515.961830541 -515.961830541 Force two-norm initial, final = 0.555124 0.188643 Force max component initial, final = 0.389196 0.0876036 Final line search alpha, max atom move = 2.10266e-07 1.842e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014883 | 0.014883 | 0.014883 | 0.0 | 80.88 Neigh | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 8.31 Comm | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001381 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10943 -515.96326 -515.96326 32.690076 436.80955 -422.97543 84.236109 -515.96326 0 10944 -515.96326 -515.96326 32.690076 436.80955 -422.97543 84.236109 -515.96326 0 Loop time of 0.0195601 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.963264593 -515.963264593 -515.963264593 Force two-norm initial, final = 0.513901 0.513901 Force max component initial, final = 0.345012 0.345012 Final line search alpha, max atom move = 2.76418e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017284 | 0.017284 | 0.017284 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001705 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10944 -515.93453 -515.93453 102.47772 819.65195 -787.98916 275.77037 -515.93453 0 10945 -515.93453 -515.93453 102.47772 819.65195 -787.98916 275.77037 -515.93453 0 Loop time of 0.0172849 on 1 procs for 1 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 = -515.934526707 -515.934526707 -515.934526707 Force two-norm initial, final = 0.930566 0.930566 Force max component initial, final = 0.647398 0.647398 Final line search alpha, max atom move = 7.36544e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015387 | 0.015387 | 0.015387 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 2.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001405 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10945 -515.8732 -515.8732 259.84646 1136.0462 -1101.4277 744.92089 -515.8732 0 10954 -515.87368 -515.87368 3.2904045 -0.50590606 -10.125855 20.502975 -515.87368 0 Loop time of 0.024086 on 1 procs for 9 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 = -515.873203601 -515.873676851 -515.873676851 Force two-norm initial, final = 1.38531 0.0523282 Force max component initial, final = 0.8973 0.0161928 Final line search alpha, max atom move = 2.37039e-06 3.83832e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019193 | 0.019193 | 0.019193 | 0.0 | 79.69 Neigh | 0.0022433 | 0.0022433 | 0.0022433 | 0.0 | 9.31 Comm | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.001818 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10954 -515.78158 -515.78158 263.80895 249.68423 -258.70286 800.44547 -515.78158 0 10962 -515.78348 -515.78348 12.130563 31.323531 18.905997 -13.83784 -515.78348 0 Loop time of 0.025151 on 1 procs for 8 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 = -515.781580282 -515.783480244 -515.783480244 Force two-norm initial, final = 0.733047 0.11416 Force max component initial, final = 0.632325 0.0348044 Final line search alpha, max atom move = 8.43114e-07 2.93441e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019253 | 0.019253 | 0.019253 | 0.0 | 76.55 Neigh | 0.0030694 | 0.0030694 | 0.0030694 | 0.0 | 12.20 Comm | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.001925 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10962 -515.66738 -515.66738 368.69922 203.09028 -152.92496 1055.9323 -515.66738 0 10972 -515.673 -515.673 399.04513 222.41205 37.992855 936.7305 -515.673 0 Loop time of 0.030581 on 1 procs for 10 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 = -515.667375257 -515.672998402 -515.672998402 Force two-norm initial, final = 0.91492 0.771016 Force max component initial, final = 0.83432 0.740114 Final line search alpha, max atom move = 1.28964e-08 9.5448e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023994 | 0.023994 | 0.023994 | 0.0 | 78.46 Neigh | 0.0031321 | 0.0031321 | 0.0031321 | 0.0 | 10.24 Comm | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.09 Other | | 0.002406 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10972 -515.53903 -515.53903 812.92061 278.91375 -80.088568 2239.9366 -515.53903 0 10982 -515.54923 -515.54923 720.55008 1038.9878 104.43162 1018.2308 -515.54923 0 Loop time of 0.0316939 on 1 procs for 10 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 = -515.539030938 -515.549229747 -515.549229747 Force two-norm initial, final = 1.85233 1.16425 Force max component initial, final = 1.76997 0.821446 Final line search alpha, max atom move = 5.80485e-09 4.76837e-09 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022314 | 0.022314 | 0.022314 | 0.0 | 70.40 Neigh | 0.0059359 | 0.0059359 | 0.0059359 | 0.0 | 18.73 Comm | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.00226 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10982 -515.40682 -515.40682 1148.9001 962.2638 28.95462 2455.4818 -515.40682 0 11000 -515.42532 -515.42532 -786.66773 -1585.2738 -276.67642 -498.05297 -515.42532 0 11017 -515.42893 -515.42893 366.63877 730.26076 -86.695175 456.35072 -515.42893 0 Loop time of 0.0581491 on 1 procs for 35 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 = -515.406824101 -515.428931816 -515.428931816 Force two-norm initial, final = 2.15821 0.686608 Force max component initial, final = 1.94064 0.5776 Final line search alpha, max atom move = 1.6511e-08 9.53674e-09 Iterations, force evaluations = 35 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040467 | 0.040467 | 0.040467 | 0.0 | 69.59 Neigh | 0.011344 | 0.011344 | 0.011344 | 0.0 | 19.51 Comm | 0.0021844 | 0.0021844 | 0.0021844 | 0.0 | 3.76 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.09 Other | | 0.004086 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11017 -515.2933 -515.2933 749.67543 529.30968 -122.21141 1841.928 -515.2933 0 11029 -515.30072 -515.30072 113.7051 102.09472 101.0292 137.99139 -515.30072 0 Loop time of 0.02931 on 1 procs for 12 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 = -515.293303614 -515.300720258 -515.300720258 Force two-norm initial, final = 1.58134 0.207024 Force max component initial, final = 1.45676 0.109127 Final line search alpha, max atom move = 2.65306e-07 2.89521e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020797 | 0.020797 | 0.020797 | 0.0 | 70.95 Neigh | 0.005285 | 0.005285 | 0.005285 | 0.0 | 18.03 Comm | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002049 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11029 -515.16577 -515.16577 474.56137 -190.36694 91.917119 1522.1339 -515.16577 0 11048 -515.18121 -515.18121 -64.097513 108.34528 -339.35813 38.720317 -515.18121 0 Loop time of 0.036552 on 1 procs for 19 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 = -515.165765698 -515.181205752 -515.181205752 Force two-norm initial, final = 1.32088 0.31238 Force max component initial, final = 1.20441 0.268593 Final line search alpha, max atom move = 7.10127e-08 1.90735e-08 Iterations, force evaluations = 19 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027143 | 0.027143 | 0.027143 | 0.0 | 74.26 Neigh | 0.0055075 | 0.0055075 | 0.0055075 | 0.0 | 15.07 Comm | 0.001291 | 0.001291 | 0.001291 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002583 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11048 -515.19975 -515.19975 -123.09316 99.320697 -284.86095 -183.73922 -515.19975 0 11050 -515.19978 -515.19978 114.90136 174.1039 64.125736 106.47444 -515.19978 0 Loop time of 0.0152922 on 1 procs for 2 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.199746275 -515.19977868 -515.19977868 Force two-norm initial, final = 0.307899 0.212565 Force max component initial, final = 0.225523 0.137814 Final line search alpha, max atom move = 2.21476e-07 3.05225e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013622 | 0.013622 | 0.013622 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.14 Other | | 0.001226 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11050 -515.07966 -515.07966 428.69164 -129.95963 77.108454 1338.9261 -515.07966 0 11057 -515.08363 -515.08363 0.68892162 28.499525 12.206285 -38.639045 -515.08363 0 Loop time of 0.0238509 on 1 procs for 7 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 = -515.07965631 -515.083627787 -515.083627787 Force two-norm initial, final = 1.12871 0.140323 Force max component initial, final = 1.05988 0.0387571 Final line search alpha, max atom move = 6.23664e-07 2.41714e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018244 | 0.018244 | 0.018244 | 0.0 | 76.49 Neigh | 0.0030951 | 0.0030951 | 0.0030951 | 0.0 | 12.98 Comm | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.001663 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11057 -514.97017 -514.97017 324.67295 -222.28213 50.848172 1145.4528 -514.97017 0 11078 -514.98183 -514.98183 0.5321287 87.805548 -210.8695 124.66034 -514.98183 0 Loop time of 0.0399032 on 1 procs for 21 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 = -514.970172603 -514.981827287 -514.981827287 Force two-norm initial, final = 0.98822 0.234631 Force max component initial, final = 0.90702 0.167007 Final line search alpha, max atom move = 1.14207e-07 1.90735e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029332 | 0.029332 | 0.029332 | 0.0 | 73.51 Neigh | 0.0062954 | 0.0062954 | 0.0062954 | 0.0 | 15.78 Comm | 0.001442 | 0.001442 | 0.001442 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.09 Other | | 0.002797 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11078 -514.88332 -514.88332 346.19105 -17.900486 -150.02604 1206.4997 -514.88332 0 11085 -514.88752 -514.88752 21.737559 50.455004 54.116646 -39.358972 -514.88752 0 Loop time of 0.0274179 on 1 procs for 7 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.883324283 -514.887522738 -514.887522738 Force two-norm initial, final = 1.03239 0.176733 Force max component initial, final = 0.955716 0.0496664 Final line search alpha, max atom move = 1.97502e-07 9.8092e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020503 | 0.020503 | 0.020503 | 0.0 | 74.78 Neigh | 0.0039678 | 0.0039678 | 0.0039678 | 0.0 | 14.47 Comm | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.001987 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11085 -514.80624 -514.80624 375.04662 82.313999 125.53777 917.28809 -514.80624 0 11086 -514.80624 -514.80624 375.04662 82.313999 125.53777 917.28809 -514.80624 0 Loop time of 0.017519 on 1 procs for 1 steps with 116 atoms 114.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.80624354 -514.80624354 -514.80624354 Force two-norm initial, final = 0.788903 0.788903 Force max component initial, final = 0.726833 0.726833 Final line search alpha, max atom move = 1.3121e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014887 | 0.014887 | 0.014887 | 0.0 | 84.98 Neigh | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 4.38 Comm | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001348 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11086 -514.74004 -514.74004 697.24595 160.77903 195.77224 1735.1866 -514.74004 0 11099 -514.75295 -514.75295 107.22907 54.414247 42.363383 224.90957 -514.75295 0 Loop time of 0.0478151 on 1 procs for 13 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 = -514.740041001 -514.752954516 -514.752954516 Force two-norm initial, final = 1.47291 0.293143 Force max component initial, final = 1.37491 0.17822 Final line search alpha, max atom move = 1.07392e-07 1.91393e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031687 | 0.031687 | 0.031687 | 0.0 | 66.27 Neigh | 0.010513 | 0.010513 | 0.010513 | 0.0 | 21.99 Comm | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 3.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.06 Other | | 0.003715 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11099 -514.71031 -514.71031 342.7776 133.3606 96.656982 798.31521 -514.71031 0 11100 -514.71033 -514.71033 175.19494 15.188291 -15.402003 525.79855 -514.71033 0 11107 -514.71474 -514.71474 189.76095 180.52704 179.87783 208.87799 -514.71474 0 Loop time of 0.0286109 on 1 procs for 8 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.710314645 -514.714738805 -514.714738805 Force two-norm initial, final = 0.737005 0.348062 Force max component initial, final = 0.632902 0.165605 Final line search alpha, max atom move = 9.87002e-08 1.63452e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021012 | 0.021012 | 0.021012 | 0.0 | 73.44 Neigh | 0.0044632 | 0.0044632 | 0.0044632 | 0.0 | 15.60 Comm | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 3.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.002096 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11107 -514.6932 -514.6932 318.83363 231.20945 204.89851 520.39293 -514.6932 0 11108 -514.6932 -514.6932 318.83363 231.20945 204.89851 520.39293 -514.6932 0 Loop time of 0.016829 on 1 procs for 1 steps with 116 atoms 118.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.69319706 -514.69319706 -514.69319706 Force two-norm initial, final = 0.528259 0.528259 Force max component initial, final = 0.412658 0.412658 Final line search alpha, max atom move = 2.31105e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014199 | 0.014199 | 0.014199 | 0.0 | 84.37 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 4.75 Comm | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001318 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11108 -514.69026 -514.69026 341.26834 251.36185 196.2289 576.21428 -514.69026 0 11109 -514.69026 -514.69026 341.26834 251.36185 196.2289 576.21428 -514.69026 0 Loop time of 0.0170529 on 1 procs for 1 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 = -514.690264175 -514.690264175 -514.690264175 Force two-norm initial, final = 0.567758 0.567758 Force max component initial, final = 0.456923 0.456923 Final line search alpha, max atom move = 2.08716e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014361 | 0.014361 | 0.014361 | 0.0 | 84.21 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 4.48 Comm | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.15 Other | | 0.001352 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11109 -514.70613 -514.70613 252.89415 241.60904 152.61268 364.46074 -514.70613 0 11110 -514.70613 -514.70613 252.89415 241.60904 152.61268 364.46074 -514.70613 0 Loop time of 0.0161459 on 1 procs for 1 steps with 116 atoms 123.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.706131707 -514.706131707 -514.706131707 Force two-norm initial, final = 0.430415 0.430415 Force max component initial, final = 0.289008 0.289008 Final line search alpha, max atom move = 6.59964e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013556 | 0.013556 | 0.013556 | 0.0 | 83.96 Neigh | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 5.31 Comm | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.00124 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11110 -514.74003 -514.74003 54.566172 195.41007 79.929167 -111.64072 -514.74003 0 11111 -514.74003 -514.74003 54.566172 195.41007 79.929167 -111.64072 -514.74003 0 Loop time of 0.0163169 on 1 procs for 1 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 = -514.740030294 -514.740030294 -514.740030294 Force two-norm initial, final = 0.333146 0.333146 Force max component initial, final = 0.154955 0.154955 Final line search alpha, max atom move = 6.15451e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014542 | 0.014542 | 0.014542 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001312 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11111 -514.79041 -514.79041 -241.18443 114.32676 -12.747211 -825.13284 -514.79041 0 11114 -514.79065 -514.79065 244.56901 214.443 203.13206 316.13198 -514.79065 0 Loop time of 0.0210171 on 1 procs for 3 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 = -514.790412862 -514.790652728 -514.790652728 Force two-norm initial, final = 0.778545 0.532726 Force max component initial, final = 0.654309 0.250704 Final line search alpha, max atom move = 3.80399e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017091 | 0.017091 | 0.017091 | 0.0 | 81.32 Neigh | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 7.34 Comm | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001663 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11114 -514.85533 -514.85533 -113.20501 138.67928 104.07581 -582.37013 -514.85533 0 11134 -514.86955 -514.86955 71.218424 118.09509 46.527075 49.033106 -514.86955 0 Loop time of 0.0362341 on 1 procs for 20 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 = -514.855326262 -514.869550495 -514.869550495 Force two-norm initial, final = 0.781772 0.157125 Force max component initial, final = 0.461674 0.0935939 Final line search alpha, max atom move = 4.05294e-07 3.79331e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026879 | 0.026879 | 0.026879 | 0.0 | 74.18 Neigh | 0.005471 | 0.005471 | 0.005471 | 0.0 | 15.10 Comm | 0.0013108 | 0.0013108 | 0.0013108 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.09 Other | | 0.002541 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4179 ave 4179 max 4179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11134 -514.95429 -514.95429 -312.43344 149.21415 -45.854442 -1040.66 -514.95429 0 11136 -514.95455 -514.95455 264.30077 342.99429 280.93484 168.97317 -514.95455 0 Loop time of 0.0201972 on 1 procs for 2 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 = -514.954289409 -514.954551693 -514.954551693 Force two-norm initial, final = 0.896712 0.499157 Force max component initial, final = 0.824714 0.271715 Final line search alpha, max atom move = 3.12532e-08 8.49197e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017264 | 0.017264 | 0.017264 | 0.0 | 85.48 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 3.81 Comm | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.08 Other | | 0.001581 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11136 -515.04582 -515.04582 -92.89413 491.36868 204.64809 -974.69916 -515.04582 0 11151 -515.06185 -515.06185 56.496094 67.760173 36.536213 65.191894 -515.06185 0 Loop time of 0.031229 on 1 procs for 15 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.045818416 -515.061846004 -515.061846004 Force two-norm initial, final = 1.07086 0.129155 Force max component initial, final = 0.772184 0.0536542 Final line search alpha, max atom move = 5.95301e-07 3.19404e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025111 | 0.025111 | 0.025111 | 0.0 | 80.41 Neigh | 0.0027487 | 0.0027487 | 0.0027487 | 0.0 | 8.80 Comm | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002374 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11151 -515.16827 -515.16827 -302.48205 327.34102 -10.688868 -1224.0983 -515.16827 0 11153 -515.16867 -515.16867 301.55704 366.16284 280.42877 258.0795 -515.16867 0 Loop time of 0.0205209 on 1 procs for 2 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 = -515.168271396 -515.168670726 -515.168670726 Force two-norm initial, final = 1.07865 0.575353 Force max component initial, final = 0.969416 0.289841 Final line search alpha, max atom move = 2.67415e-08 7.7508e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017441 | 0.017441 | 0.017441 | 0.0 | 84.99 Neigh | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 3.85 Comm | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001676 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11153 -515.27186 -515.27186 -55.844649 607.27017 252.15119 -1026.9553 -515.27186 0 11161 -515.29633 -515.29633 118.45434 173.84385 -208.53154 390.05073 -515.29633 0 Loop time of 0.0277441 on 1 procs for 8 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.271861574 -515.296334274 -515.296334274 Force two-norm initial, final = 1.19899 0.425183 Force max component initial, final = 0.813004 0.30885 Final line search alpha, max atom move = 3.58488e-08 1.10719e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022344 | 0.022344 | 0.022344 | 0.0 | 80.53 Neigh | 0.002322 | 0.002322 | 0.002322 | 0.0 | 8.37 Comm | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.002178 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11161 -515.41338 -515.41338 -315.03455 352.27017 -207.54798 -1089.8258 -515.41338 0 11175 -515.42491 -515.42491 270.28182 367.89241 204.81965 238.13339 -515.42491 0 Loop time of 0.0337269 on 1 procs for 14 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.413383188 -515.424912817 -515.424912817 Force two-norm initial, final = 1.02941 0.445398 Force max component initial, final = 0.862387 0.290935 Final line search alpha, max atom move = 3.69324e-08 1.07449e-08 Iterations, force evaluations = 14 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025805 | 0.025805 | 0.025805 | 0.0 | 76.51 Neigh | 0.0042725 | 0.0042725 | 0.0042725 | 0.0 | 12.67 Comm | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.10 Other | | 0.002491 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 11 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11175 -515.54143 -515.54143 -209.63363 424.323 220.16268 -1273.3866 -515.54143 0 11181 -515.55209 -515.55209 97.124151 371.70262 194.49464 -274.82481 -515.55209 0 Loop time of 0.022038 on 1 procs for 6 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.541428604 -515.552090582 -515.552090582 Force two-norm initial, final = 1.20405 0.466688 Force max component initial, final = 1.00714 0.29387 Final line search alpha, max atom move = 3.90568e-08 1.14776e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018176 | 0.018176 | 0.018176 | 0.0 | 82.48 Neigh | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 6.87 Comm | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.001647 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11181 -515.66462 -515.66462 -406.51509 298.61311 230.12019 -1748.2786 -515.66462 0 11183 -515.66526 -515.66526 394.57778 453.00222 428.7313 301.99983 -515.66526 0 Loop time of 0.018986 on 1 procs for 2 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 = -515.664624342 -515.665263348 -515.665263348 Force two-norm initial, final = 1.4954 0.734043 Force max component initial, final = 1.38231 0.357969 Final line search alpha, max atom move = 1.16533e-08 4.17153e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016092 | 0.016092 | 0.016092 | 0.0 | 84.76 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 4.09 Comm | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001544 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11183 -515.75943 -515.75943 -68.809643 265.41028 483.58628 -955.42549 -515.75943 0 11200 -515.81432 -515.81432 1256.9877 3103.7468 325.02683 342.18928 -515.81432 0 11211 -515.82346 -515.82346 129.94871 140.53957 130.16114 119.14543 -515.82346 0 Loop time of 0.044183 on 1 procs for 28 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 = -515.759434021 -515.823458094 -515.823458094 Force two-norm initial, final = 1.1566 0.215069 Force max component initial, final = 0.755077 0.110987 Final line search alpha, max atom move = 1.71854e-07 1.90735e-08 Iterations, force evaluations = 28 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035416 | 0.035416 | 0.035416 | 0.0 | 80.16 Neigh | 0.0038979 | 0.0038979 | 0.0038979 | 0.0 | 8.82 Comm | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 3.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.09 Other | | 0.003358 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11211 -515.92286 -515.92286 -261.07783 -93.935697 303.07745 -992.37524 -515.92286 0 11213 -515.92317 -515.92317 270.45201 246.54339 337.26555 227.54709 -515.92317 0 Loop time of 0.0177732 on 1 procs for 2 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 = -515.922856832 -515.923167171 -515.923167171 Force two-norm initial, final = 0.886612 0.499007 Force max component initial, final = 0.783806 0.266271 Final line search alpha, max atom move = 2.83009e-08 7.53573e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015103 | 0.015103 | 0.015103 | 0.0 | 84.98 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 4.29 Comm | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001353 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11213 -515.99051 -515.99051 0.99807425 -61.772021 561.03482 -496.26858 -515.99051 0 11219 -515.99947 -515.99947 189.04424 256.67144 82.799117 227.66216 -515.99947 0 Loop time of 0.0211818 on 1 procs for 6 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 = -515.990511969 -515.999470622 -515.999470622 Force two-norm initial, final = 0.777104 0.336484 Force max component initial, final = 0.442989 0.202653 Final line search alpha, max atom move = 9.55238e-08 1.93582e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01733 | 0.01733 | 0.01733 | 0.0 | 81.82 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 7.43 Comm | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.0016 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11219 -516.03664 -516.03664 46.832515 -127.99835 400.14349 -131.64759 -516.03664 0 11263 -516.03665 -516.03665 36.935509 -125.66995 359.98912 -123.51264 -516.03665 0 Loop time of 0.0717759 on 1 procs for 44 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 = -516.036636891 -516.036654816 -516.036654816 Force two-norm initial, final = 0.40616 0.379798 Force max component initial, final = 0.315899 0.284196 Final line search alpha, max atom move = 0.0175935 0.005 Iterations, force evaluations = 44 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063685 | 0.063685 | 0.063685 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.10 Other | | 0.006011 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11263 -516.03913 -516.03913 5.0646636 -571.66252 726.558 -139.70149 -516.03913 0 11280 -516.04641 -516.04641 89.898769 120.72666 88.788925 60.180724 -516.04641 0 Loop time of 0.034807 on 1 procs for 17 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.039125834 -516.046408882 -516.046408882 Force two-norm initial, final = 0.767936 0.180717 Force max component initial, final = 0.573595 0.0953338 Final line search alpha, max atom move = 1.94715e-07 1.85629e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026429 | 0.026429 | 0.026429 | 0.0 | 75.93 Neigh | 0.0046833 | 0.0046833 | 0.0046833 | 0.0 | 13.45 Comm | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.09 Other | | 0.002482 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11280 -516.01832 -516.01832 155.69942 -368.40047 510.83403 324.66471 -516.01832 0 11300 -516.01834 -516.01834 116.09862 -353.05967 437.09729 264.25825 -516.01834 0 11321 -516.01834 -516.01834 116.0985 -353.05961 437.09705 264.25806 -516.01834 0 Loop time of 0.07918 on 1 procs for 41 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 = -516.01832308 -516.018342641 -516.018342641 Force two-norm initial, final = 0.571997 0.504528 Force max component initial, final = 0.403257 0.345048 Final line search alpha, max atom move = 2.76389e-08 9.53674e-09 Iterations, force evaluations = 41 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070296 | 0.070296 | 0.070296 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 2.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.11 Other | | 0.006577 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11321 -515.96772 -515.96772 276.65085 -786.13218 875.70476 740.37998 -515.96772 0 11328 -515.9695 -515.9695 318.41866 187.08763 539.96064 228.20772 -515.9695 0 Loop time of 0.021189 on 1 procs for 7 steps with 116 atoms 113.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.967722162 -515.96950253 -515.96950253 Force two-norm initial, final = 1.11359 0.497999 Force max component initial, final = 0.691305 0.42617 Final line search alpha, max atom move = 3.61198e-08 1.53932e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018132 | 0.018132 | 0.018132 | 0.0 | 85.57 Neigh | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 3.70 Comm | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.08 Other | | 0.001622 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11328 -515.90873 -515.90873 565.67911 -95.961428 953.32221 839.67654 -515.90873 0 11353 -515.90887 -515.90887 118.58066 127.51699 140.3417 87.883297 -515.90887 0 Loop time of 0.0739579 on 1 procs for 25 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 = -515.908732474 -515.908868818 -515.908868818 Force two-norm initial, final = 1.01616 0.218273 Force max component initial, final = 0.75257 0.110785 Final line search alpha, max atom move = 1.29938e-07 1.43952e-08 Iterations, force evaluations = 25 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048092 | 0.048092 | 0.048092 | 0.0 | 65.03 Neigh | 0.017923 | 0.017923 | 0.017923 | 0.0 | 24.23 Comm | 0.0029874 | 0.0029874 | 0.0029874 | 0.0 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.08 Other | | 0.004898 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11353 -515.84577 -515.84577 409.99159 -44.058125 515.33812 758.69477 -515.84577 0 11396 -515.84578 -515.84578 383.58677 -58.319261 487.14231 721.93725 -515.84578 0 Loop time of 0.226966 on 1 procs for 43 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845766684 -515.845775867 -515.845775867 Force two-norm initial, final = 0.781908 0.748795 Force max component initial, final = 0.599077 0.570056 Final line search alpha, max atom move = 0.00877108 0.005 Iterations, force evaluations = 43 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14099 | 0.14099 | 0.14099 | 0.0 | 62.12 Neigh | 0.056425 | 0.056425 | 0.056425 | 0.0 | 24.86 Comm | 0.005441 | 0.005441 | 0.005441 | 0.0 | 2.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.04 Other | | 0.02402 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 86 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11396 -515.78742 -515.78742 664.09711 -178.04095 798.69549 1371.6368 -515.78742 0 11397 -515.78742 -515.78742 664.09711 -178.04095 798.69549 1371.6368 -515.78742 0 Loop time of 0.0385911 on 1 procs for 1 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.787422048 -515.787422048 -515.787422048 Force two-norm initial, final = 1.33816 1.33816 Force max component initial, final = 1.08308 1.08308 Final line search alpha, max atom move = 4.4026e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019016 | 0.019016 | 0.019016 | 0.0 | 49.28 Neigh | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 3.00 Comm | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.01765 | | | 45.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11397 -515.73864 -515.73864 895.11532 -286.71527 1033.0435 1939.0177 -515.73864 0 11400 -515.74121 -515.74121 1378.1699 1029.8998 149.23876 2955.371 -515.74121 0 11409 -515.75198 -515.75198 147.88013 180.53508 90.96709 172.13821 -515.75198 0 Loop time of 0.080493 on 1 procs for 12 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.73864443 -515.751979118 -515.751979118 Force two-norm initial, final = 1.84213 0.267611 Force max component initial, final = 1.5311 0.142666 Final line search alpha, max atom move = 9.18619e-08 1.31055e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07132 | 0.07132 | 0.07132 | 0.0 | 88.60 Neigh | 0.0046296 | 0.0046296 | 0.0046296 | 0.0 | 5.75 Comm | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 1.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.05 Other | | 0.003173 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11409 -515.71943 -515.71943 324.06236 106.27408 231.17467 634.73833 -515.71943 0 11410 -515.71943 -515.71943 324.06236 106.27408 231.17467 634.73833 -515.71943 0 Loop time of 0.0372159 on 1 procs for 1 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.719433995 -515.719433995 -515.719433995 Force two-norm initial, final = 0.590344 0.590344 Force max component initial, final = 0.501457 0.501457 Final line search alpha, max atom move = 1.90181e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033135 | 0.033135 | 0.033135 | 0.0 | 89.03 Neigh | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 2.33 Comm | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.17 Other | | 0.002396 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11410 -515.70013 -515.70013 446.79793 74.065488 294.16153 972.16676 -515.70013 0 11419 -515.70421 -515.70421 376.20404 624.80476 127.06034 376.74701 -515.70421 0 Loop time of 0.057719 on 1 procs for 9 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 = -515.700131325 -515.704214428 -515.704214428 Force two-norm initial, final = 0.851704 0.597234 Force max component initial, final = 0.768033 0.493758 Final line search alpha, max atom move = 1.74681e-08 8.62502e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034548 | 0.034548 | 0.034548 | 0.0 | 59.86 Neigh | 0.0041058 | 0.0041058 | 0.0041058 | 0.0 | 7.11 Comm | 0.016689 | 0.016689 | 0.016689 | 0.0 | 28.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Other | | 0.002344 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11419 -515.69949 -515.69949 454.18861 653.5041 114.72619 594.33553 -515.69949 0 11420 -515.69949 -515.69949 454.18861 653.5041 114.72619 594.33553 -515.69949 0 Loop time of 0.046756 on 1 procs for 1 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 = -515.699492763 -515.699492763 -515.699492763 Force two-norm initial, final = 0.71461 0.71461 Force max component initial, final = 0.516331 0.516331 Final line search alpha, max atom move = 1.84702e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030679 | 0.030679 | 0.030679 | 0.0 | 65.61 Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 2.27 Comm | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.05 Other | | 0.01429 | | | 30.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11420 -515.70846 -515.70846 474.66171 730.03143 25.802178 668.15151 -515.70846 0 11421 -515.70846 -515.70846 474.66171 730.03143 25.802178 668.15151 -515.70846 0 Loop time of 0.032969 on 1 procs for 1 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 = -515.708460477 -515.708460477 -515.708460477 Force two-norm initial, final = 0.789755 0.789755 Force max component initial, final = 0.576795 0.576795 Final line search alpha, max atom move = 1.6534e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030299 | 0.030299 | 0.030299 | 0.0 | 91.90 Neigh | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 2.51 Comm | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Other | | 0.001327 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11421 -515.73044 -515.73044 429.03242 826.70749 -138.26924 598.65901 -515.73044 0 11424 -515.73048 -515.73048 182.87731 488.23649 -245.88104 306.27647 -515.73048 0 Loop time of 0.0512919 on 1 procs for 3 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 = -515.730439261 -515.730480361 -515.730480361 Force two-norm initial, final = 0.822012 0.508402 Force max component initial, final = 0.653179 0.385771 Final line search alpha, max atom move = 2.47212e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048457 | 0.048457 | 0.048457 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.002143 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11424 -515.76381 -515.76381 67.902449 582.18289 -482.32458 103.84904 -515.76381 0 11429 -515.76519 -515.76519 64.974144 -169.96333 91.11838 273.76738 -515.76519 0 Loop time of 0.040446 on 1 procs for 5 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 = -515.763811779 -515.765188622 -515.765188622 Force two-norm initial, final = 0.631631 0.276576 Force max component initial, final = 0.460045 0.216344 Final line search alpha, max atom move = 9.04966e-08 1.95784e-08 Iterations, force evaluations = 5 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036573 | 0.036573 | 0.036573 | 0.0 | 90.42 Neigh | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 1.94 Comm | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.07 Other | | 0.002299 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11429 -515.80829 -515.80829 -105.00952 -54.466632 -217.48463 -43.0773 -515.80829 0 11434 -515.80896 -515.80896 162.48213 -302.55725 511.38021 278.62345 -515.80896 0 Loop time of 0.0728579 on 1 procs for 5 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.808291602 -515.808957748 -515.808957748 Force two-norm initial, final = 0.216153 0.522119 Force max component initial, final = 0.171855 0.404135 Final line search alpha, max atom move = 2.35979e-08 9.53674e-09 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067887 | 0.067887 | 0.067887 | 0.0 | 93.18 Neigh | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 2.11 Comm | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.05 Other | | 0.002507 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11434 -515.85601 -515.85601 -13.365429 -109.32061 152.71488 -83.490554 -515.85601 0 11435 -515.85601 -515.85601 -13.365429 -109.32061 152.71488 -83.490554 -515.85601 0 Loop time of 0.032124 on 1 procs for 1 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.856007907 -515.856007907 -515.856007907 Force two-norm initial, final = 0.233328 0.233328 Force max component initial, final = 0.120654 0.120654 Final line search alpha, max atom move = 1.58084e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029664 | 0.029664 | 0.029664 | 0.0 | 92.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.00186 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11435 -515.89839 -515.89839 -146.88825 196.15897 -222.83367 -413.99005 -515.89839 0 11437 -515.89859 -515.89859 225.11756 212.02653 195.85596 267.47019 -515.89859 0 Loop time of 0.0366161 on 1 procs for 2 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 = -515.898388921 -515.898589981 -515.898589981 Force two-norm initial, final = 0.489504 0.416397 Force max component initial, final = 0.327078 0.211316 Final line search alpha, max atom move = 6.93023e-08 1.46447e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033385 | 0.033385 | 0.033385 | 0.0 | 91.18 Neigh | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 2.07 Comm | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.001805 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11437 -515.92725 -515.92725 157.49353 605.21842 -169.24216 36.504333 -515.92725 0 11438 -515.92725 -515.92725 157.49353 605.21842 -169.24216 36.504333 -515.92725 0 Loop time of 0.049561 on 1 procs for 1 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.927251813 -515.927251813 -515.927251813 Force two-norm initial, final = 0.607965 0.607965 Force max component initial, final = 0.478059 0.478059 Final line search alpha, max atom move = 1.99489e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04704 | 0.04704 | 0.04704 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.04 Other | | 0.001874 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11438 -515.93392 -515.93392 159.24455 1016.5162 -502.34348 -36.439083 -515.93392 0 11445 -515.93876 -515.93876 300.29955 730.99303 198.71337 -28.807751 -515.93876 0 Loop time of 0.063606 on 1 procs for 7 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 = -515.933916083 -515.938764231 -515.938764231 Force two-norm initial, final = 0.967953 0.611171 Force max component initial, final = 0.802941 0.577209 Final line search alpha, max atom move = 3.30443e-08 1.90735e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058095 | 0.058095 | 0.058095 | 0.0 | 91.33 Neigh | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 2.46 Comm | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.04 Other | | 0.002901 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11445 -515.91679 -515.91679 369.45707 1120.4559 -124.16773 112.08308 -515.91679 0 11446 -515.91679 -515.91679 369.45707 1120.4559 -124.16773 112.08308 -515.91679 0 Loop time of 0.052135 on 1 procs for 1 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.91678506 -515.91678506 -515.91678506 Force two-norm initial, final = 0.904986 0.904986 Force max component initial, final = 0.884922 0.884922 Final line search alpha, max atom move = 1.07769e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033419 | 0.033419 | 0.033419 | 0.0 | 64.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Other | | 0.01806 | | | 34.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11446 -515.86282 -515.86282 521.93908 1435.667 -400.33083 530.48106 -515.86282 0 11449 -515.86291 -515.86291 221.59599 278.4624 175.43529 210.89029 -515.86291 0 Loop time of 0.0381691 on 1 procs for 3 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 = -515.862816064 -515.862910008 -515.862910008 Force two-norm initial, final = 1.27135 0.384591 Force max component initial, final = 1.13387 0.219855 Final line search alpha, max atom move = 6.29662e-08 1.38434e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035376 | 0.035376 | 0.035376 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Other | | 0.002108 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11449 -515.77684 -515.77684 470.17555 513.79189 -48.681786 945.41653 -515.77684 0 11455 -515.78246 -515.78246 235.69285 258.29355 65.886395 382.8986 -515.78246 0 Loop time of 0.0752931 on 1 procs for 6 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.77683896 -515.782458799 -515.782458799 Force two-norm initial, final = 0.9636 0.380014 Force max component initial, final = 0.746802 0.302457 Final line search alpha, max atom move = 6.06529e-08 1.83449e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041721 | 0.041721 | 0.041721 | 0.0 | 55.41 Neigh | 0.016992 | 0.016992 | 0.016992 | 0.0 | 22.57 Comm | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.05 Other | | 0.01527 | | | 20.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11455 -515.6734 -515.6734 568.62383 404.50345 -87.920121 1389.2882 -515.6734 0 11472 -515.67962 -515.67962 107.83822 156.62783 119.9184 46.968443 -515.67962 0 Loop time of 0.0405421 on 1 procs for 17 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 = -515.673402745 -515.6796233 -515.6796233 Force two-norm initial, final = 1.1965 0.177351 Force max component initial, final = 1.09762 0.123794 Final line search alpha, max atom move = 2.77756e-07 3.43847e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02864 | 0.02864 | 0.02864 | 0.0 | 70.64 Neigh | 0.0071263 | 0.0071263 | 0.0071263 | 0.0 | 17.58 Comm | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003182 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11472 -515.55562 -515.55562 495.99238 201.85779 25.063381 1261.056 -515.55562 0 11479 -515.56036 -515.56036 258.2531 149.66959 365.87112 259.21858 -515.56036 0 Loop time of 0.0302641 on 1 procs for 7 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.555616251 -515.560356485 -515.560356485 Force two-norm initial, final = 1.07443 0.424837 Force max component initial, final = 0.996703 0.289276 Final line search alpha, max atom move = 6.11135e-08 1.76787e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024101 | 0.024101 | 0.024101 | 0.0 | 79.64 Neigh | 0.0023251 | 0.0023251 | 0.0023251 | 0.0 | 7.68 Comm | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.10 Other | | 0.002791 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11479 -515.42791 -515.42791 659.92614 73.094785 304.32257 1602.3611 -515.42791 0 11498 -515.44083 -515.44083 222.47978 300.96125 -7.9266089 374.4047 -515.44083 0 Loop time of 0.0492289 on 1 procs for 19 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 = -515.427905353 -515.440830208 -515.440830208 Force two-norm initial, final = 1.34104 0.396958 Force max component initial, final = 1.26677 0.29598 Final line search alpha, max atom move = 6.55261e-08 1.93944e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034002 | 0.034002 | 0.034002 | 0.0 | 69.07 Neigh | 0.009402 | 0.009402 | 0.009402 | 0.0 | 19.10 Comm | 0.0019376 | 0.0019376 | 0.0019376 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.09 Other | | 0.003843 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11498 -515.30673 -515.30673 604.02847 104.76743 -45.378328 1752.6963 -515.30673 0 11500 -515.30716 -515.30716 97.527486 290.52958 322.37757 -320.3247 -515.30716 0 11507 -515.31545 -515.31545 570.6948 539.39994 477.57498 695.1095 -515.31545 0 Loop time of 0.029613 on 1 procs for 9 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 = -515.306727126 -515.315447038 -515.315447038 Force two-norm initial, final = 1.4737 0.805563 Force max component initial, final = 1.38623 0.549617 Final line search alpha, max atom move = 1.62666e-08 8.94039e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020439 | 0.020439 | 0.020439 | 0.0 | 69.02 Neigh | 0.0058422 | 0.0058422 | 0.0058422 | 0.0 | 19.73 Comm | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 3.75 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 Other | | 0.002183 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11507 -515.18213 -515.18213 930.466 255.52229 462.57074 2073.305 -515.18213 0 11517 -515.19293 -515.19293 705.41589 522.10125 440.18326 1153.9632 -515.19293 0 Loop time of 0.0343001 on 1 procs for 10 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.182132743 -515.192929844 -515.192929844 Force two-norm initial, final = 1.76993 1.07665 Force max component initial, final = 1.64003 0.912757 Final line search alpha, max atom move = 1.04483e-08 9.53674e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024968 | 0.024968 | 0.024968 | 0.0 | 72.79 Neigh | 0.0054293 | 0.0054293 | 0.0054293 | 0.0 | 15.83 Comm | 0.001261 | 0.001261 | 0.001261 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.10 Other | | 0.002609 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11517 -515.21796 -515.21796 630.87681 511.14451 523.3008 858.18512 -515.21796 0 11518 -515.21796 -515.21796 630.87681 511.14451 523.3008 858.18512 -515.21796 0 Loop time of 0.0189199 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.217956993 -515.217956993 -515.217956993 Force two-norm initial, final = 0.904366 0.904366 Force max component initial, final = 0.679013 0.679013 Final line search alpha, max atom move = 1.4045e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015486 | 0.015486 | 0.015486 | 0.0 | 81.85 Neigh | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 6.38 Comm | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001566 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11518 -515.09382 -515.09382 954.42469 198.95555 521.55044 2142.7681 -515.09382 0 11530 -515.10296 -515.10296 151.23364 178.45692 185.60448 89.639525 -515.10296 0 Loop time of 0.0569789 on 1 procs for 12 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 = -515.093824177 -515.102955396 -515.102955396 Force two-norm initial, final = 1.80883 0.308476 Force max component initial, final = 1.6954 0.146927 Final line search alpha, max atom move = 7.42689e-08 1.09121e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043461 | 0.043461 | 0.043461 | 0.0 | 76.28 Neigh | 0.0088968 | 0.0088968 | 0.0088968 | 0.0 | 15.61 Comm | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.06 Other | | 0.003016 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11530 -514.98599 -514.98599 473.22537 -92.288112 204.11263 1307.8516 -514.98599 0 11543 -514.99751 -514.99751 157.4108 89.61007 122.3523 260.27004 -514.99751 0 Loop time of 0.0644228 on 1 procs for 13 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 = -514.985994638 -514.997513528 -514.997513528 Force two-norm initial, final = 1.17761 0.34512 Force max component initial, final = 1.03538 0.206043 Final line search alpha, max atom move = 9.25706e-08 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054193 | 0.054193 | 0.054193 | 0.0 | 84.12 Neigh | 0.0061026 | 0.0061026 | 0.0061026 | 0.0 | 9.47 Comm | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.06 Other | | 0.002683 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11543 -514.89415 -514.89415 495.49185 -51.502406 162.25921 1375.7187 -514.89415 0 11585 -514.91766 -514.91766 60.297056 31.418116 109.76209 39.71096 -514.91766 0 Loop time of 0.150921 on 1 procs for 42 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.8941461 -514.917655063 -514.917655063 Force two-norm initial, final = 1.21606 0.119005 Force max component initial, final = 1.08944 0.0869597 Final line search alpha, max atom move = 7.57273e-07 6.58522e-08 Iterations, force evaluations = 42 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1061 | 0.1061 | 0.1061 | 0.0 | 70.30 Neigh | 0.035132 | 0.035132 | 0.035132 | 0.0 | 23.28 Comm | 0.0032065 | 0.0032065 | 0.0032065 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.04 Other | | 0.006419 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11585 -514.83892 -514.83892 401.05932 58.157272 171.2827 973.73798 -514.83892 0 11592 -514.84142 -514.84142 24.316297 52.89477 79.841165 -59.787045 -514.84142 0 Loop time of 0.079015 on 1 procs for 7 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 = -514.838918396 -514.841416326 -514.841416326 Force two-norm initial, final = 0.830093 0.167791 Force max component initial, final = 0.771527 0.0632796 Final line search alpha, max atom move = 2.94224e-07 1.86183e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070317 | 0.070317 | 0.070317 | 0.0 | 88.99 Neigh | 0.0045931 | 0.0045931 | 0.0045931 | 0.0 | 5.81 Comm | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.05 Other | | 0.002879 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11592 -514.78181 -514.78181 327.34802 134.55087 145.35766 702.13551 -514.78181 0 11593 -514.78181 -514.78181 327.34802 134.55087 145.35766 702.13551 -514.78181 0 Loop time of 0.0229778 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.781812365 -514.781812365 -514.781812365 Force two-norm initial, final = 0.613955 0.613955 Force max component initial, final = 0.556504 0.556504 Final line search alpha, max atom move = 1.71369e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018983 | 0.018983 | 0.018983 | 0.0 | 82.62 Neigh | 0.001256 | 0.001256 | 0.001256 | 0.0 | 5.47 Comm | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.00202 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11593 -514.73934 -514.73934 557.03106 202.54043 198.22419 1270.3286 -514.73934 0 11600 -514.74437 -514.74437 5.0781845 111.69976 100.84802 -197.31323 -514.74437 0 Loop time of 0.031569 on 1 procs for 7 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.739336233 -514.744372027 -514.744372027 Force two-norm initial, final = 1.08544 0.32203 Force max component initial, final = 1.00685 0.156396 Final line search alpha, max atom move = 6.09781e-08 9.53674e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022604 | 0.022604 | 0.022604 | 0.0 | 71.60 Neigh | 0.0054786 | 0.0054786 | 0.0054786 | 0.0 | 17.35 Comm | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.08 Other | | 0.002354 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11600 -514.7239 -514.7239 131.95461 159.09793 127.45504 109.31086 -514.7239 0 11602 -514.7239 -514.7239 52.595384 72.537511 47.738359 37.510281 -514.7239 0 Loop time of 0.024322 on 1 procs for 2 steps with 116 atoms 115.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.723900212 -514.72390089 -514.72390089 Force two-norm initial, final = 0.286487 0.232111 Force max component initial, final = 0.126166 0.0658824 Final line search alpha, max atom move = 1.65786e-07 1.09224e-08 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021079 | 0.021079 | 0.021079 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.002475 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11602 -514.72139 -514.72139 75.996725 92.470144 39.394682 96.125348 -514.72139 0 11603 -514.72139 -514.72139 75.996725 92.470144 39.394682 96.125348 -514.72139 0 Loop time of 0.0261679 on 1 procs for 1 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 = -514.721385833 -514.721385833 -514.721385833 Force two-norm initial, final = 0.244172 0.244172 Force max component initial, final = 0.0762315 0.0762315 Final line search alpha, max atom move = 1.25102e-07 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021656 | 0.021656 | 0.021656 | 0.0 | 82.76 Neigh | 0.001188 | 0.001188 | 0.001188 | 0.0 | 4.54 Comm | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.08 Other | | 0.002481 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11603 -514.737 -514.737 -9.009087 84.039557 -5.5039487 -105.56287 -514.737 0 11620 -514.74659 -514.74659 165.95978 143.99744 151.36693 202.51498 -514.74659 0 Loop time of 0.0574169 on 1 procs for 17 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 = -514.737003499 -514.746590225 -514.746590225 Force two-norm initial, final = 0.263895 0.301416 Force max component initial, final = 0.0837159 0.160607 Final line search alpha, max atom move = 1.04256e-07 1.67443e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047774 | 0.047774 | 0.047774 | 0.0 | 83.21 Neigh | 0.0049381 | 0.0049381 | 0.0049381 | 0.0 | 8.60 Comm | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 2.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.08 Other | | 0.003287 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11620 -514.77826 -514.77826 -25.636066 99.789346 78.158573 -254.85612 -514.77826 0 11622 -514.77826 -514.77826 62.366193 -24.360852 -17.322188 228.78162 -514.77826 0 Loop time of 0.0399249 on 1 procs for 2 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 = -514.778258122 -514.778260111 -514.778260111 Force two-norm initial, final = 0.302178 0.270431 Force max component initial, final = 0.202123 0.181467 Final line search alpha, max atom move = 1.1023e-07 2.00031e-08 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035873 | 0.035873 | 0.035873 | 0.0 | 89.85 Neigh | 0.001195 | 0.001195 | 0.001195 | 0.0 | 2.99 Comm | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.00206 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11622 -514.82529 -514.82529 -222.55245 -102.25934 -108.07109 -457.32692 -514.82529 0 11624 -514.82547 -514.82547 219.62623 228.67367 229.25766 200.94737 -514.82547 0 Loop time of 0.034215 on 1 procs for 2 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 = -514.825292067 -514.825468089 -514.825468089 Force two-norm initial, final = 0.490932 0.432452 Force max component initial, final = 0.362681 0.181773 Final line search alpha, max atom move = 3.94324e-08 7.16775e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029949 | 0.029949 | 0.029949 | 0.0 | 87.53 Neigh | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 5.19 Comm | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.001789 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11624 -514.88572 -514.88572 -125.16785 149.89455 135.63849 -661.03658 -514.88572 0 11631 -514.89588 -514.89588 85.874311 105.2758 64.800096 87.547041 -514.89588 0 Loop time of 0.0590539 on 1 procs for 7 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.885722236 -514.895875178 -514.895875178 Force two-norm initial, final = 0.742485 0.238025 Force max component initial, final = 0.524099 0.083441 Final line search alpha, max atom move = 2.13104e-07 1.77816e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052724 | 0.052724 | 0.052724 | 0.0 | 89.28 Neigh | 0.003305 | 0.003305 | 0.003305 | 0.0 | 5.60 Comm | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.05 Other | | 0.002045 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11631 -514.97393 -514.97393 -279.44774 120.78915 -16.933904 -942.19848 -514.97393 0 11633 -514.97422 -514.97422 283.81219 318.81484 282.58927 250.03247 -514.97422 0 Loop time of 0.0573032 on 1 procs for 2 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 = -514.973929277 -514.974224974 -514.974224974 Force two-norm initial, final = 0.844202 0.547303 Force max component initial, final = 0.746771 0.252593 Final line search alpha, max atom move = 3.28564e-08 8.2993e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053468 | 0.053468 | 0.053468 | 0.0 | 93.31 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 1.39 Comm | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.04 Other | | 0.002249 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11633 -515.05817 -515.05817 -51.39988 445.26563 219.3634 -818.82867 -515.05817 0 11644 -515.08396 -515.08396 279.7556 400.51372 160.88966 277.86342 -515.08396 0 Loop time of 0.0618761 on 1 procs for 11 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.058167689 -515.083956877 -515.083956877 Force two-norm initial, final = 0.984773 0.495008 Force max component initial, final = 0.648779 0.317149 Final line search alpha, max atom move = 3.00703e-08 9.53674e-09 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056677 | 0.056677 | 0.056677 | 0.0 | 91.60 Neigh | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 1.86 Comm | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.05 Other | | 0.003014 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11644 -515.18414 -515.18414 -54.8572 646.14674 127.46636 -938.1847 -515.18414 0 11650 -515.1932 -515.1932 -102.99245 100.98697 -426.53891 16.574589 -515.1932 0 Loop time of 0.0592179 on 1 procs for 6 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.184139444 -515.193195141 -515.193195141 Force two-norm initial, final = 1.04965 0.405629 Force max component initial, final = 0.742919 0.337684 Final line search alpha, max atom move = 4.60707e-08 1.55574e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055061 | 0.055061 | 0.055061 | 0.0 | 92.98 Neigh | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 1.51 Comm | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.05 Other | | 0.002424 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11650 -515.29788 -515.29788 -458.88147 340.17329 -438.30482 -1278.5129 -515.29788 0 11652 -515.29834 -515.29834 363.5786 558.32508 302.13439 230.27632 -515.29834 0 Loop time of 0.0565929 on 1 procs for 2 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.297878259 -515.298342253 -515.298342253 Force two-norm initial, final = 1.18844 0.694575 Force max component initial, final = 1.01231 0.441811 Final line search alpha, max atom move = 1.81714e-08 8.02833e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036823 | 0.036823 | 0.036823 | 0.0 | 65.07 Neigh | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 2.23 Comm | 0.016352 | 0.016352 | 0.016352 | 0.0 | 28.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Other | | 0.002128 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11652 -515.39562 -515.39562 -4.3323068 711.68839 300.71399 -1025.3993 -515.39562 0 11666 -515.43679 -515.43679 66.776809 305.52694 118.33759 -223.5341 -515.43679 0 Loop time of 0.032454 on 1 procs for 14 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 = -515.395624124 -515.436787144 -515.436787144 Force two-norm initial, final = 1.25198 0.375507 Force max component initial, final = 0.81151 0.241641 Final line search alpha, max atom move = 7.47335e-08 1.80586e-08 Iterations, force evaluations = 14 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026132 | 0.026132 | 0.026132 | 0.0 | 80.52 Neigh | 0.0027375 | 0.0027375 | 0.0027375 | 0.0 | 8.44 Comm | 0.001025 | 0.001025 | 0.001025 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.11 Other | | 0.002523 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11666 -515.54784 -515.54784 -395.27841 351.41126 132.60015 -1669.8467 -515.54784 0 11668 -515.54835 -515.54835 366.13726 456.56683 391.92002 249.92492 -515.54835 0 Loop time of 0.0257561 on 1 procs for 2 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.547839683 -515.548353248 -515.548353248 Force two-norm initial, final = 1.41765 0.666246 Force max component initial, final = 1.3209 0.360951 Final line search alpha, max atom move = 2.29504e-08 8.28396e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02149 | 0.02149 | 0.02149 | 0.0 | 83.44 Neigh | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 4.73 Comm | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.002249 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11668 -515.64481 -515.64481 -84.752279 380.80282 417.17235 -1052.232 -515.64481 0 11683 -515.68986 -515.68986 180.24179 156.61686 139.16138 244.94714 -515.68986 0 Loop time of 0.046258 on 1 procs for 15 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.644811036 -515.689859863 -515.689859863 Force two-norm initial, final = 1.17972 0.338347 Force max component initial, final = 0.831978 0.193703 Final line search alpha, max atom move = 5.42492e-08 1.05082e-08 Iterations, force evaluations = 15 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034088 | 0.034088 | 0.034088 | 0.0 | 73.69 Neigh | 0.0068936 | 0.0068936 | 0.0068936 | 0.0 | 14.90 Comm | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.08 Other | | 0.003644 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11683 -515.79185 -515.79185 -270.81096 5.8368779 224.07357 -1042.3433 -515.79185 0 11690 -515.80171 -515.80171 335.8598 724.29348 561.17004 -277.88412 -515.80171 0 Loop time of 0.0309141 on 1 procs for 7 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.791845434 -515.80170538 -515.80170538 Force two-norm initial, final = 0.914758 0.822487 Force max component initial, final = 0.823695 0.572177 Final line search alpha, max atom move = 1.66675e-08 9.53674e-09 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024088 | 0.024088 | 0.024088 | 0.0 | 77.92 Neigh | 0.0033259 | 0.0033259 | 0.0033259 | 0.0 | 10.76 Comm | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.08 Other | | 0.002431 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11690 -515.88742 -515.88742 -28.988902 500.63229 712.31493 -1299.9139 -515.88742 0 11700 -515.90726 -515.90726 -623.07524 333.91905 -1503.286 -699.85872 -515.90726 0 11702 -515.90782 -515.90782 408.13587 807.99242 39.304117 377.11106 -515.90782 0 Loop time of 0.0367589 on 1 procs for 12 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.88741674 -515.907818167 -515.907818167 Force two-norm initial, final = 1.27092 0.771191 Force max component initial, final = 1.02675 0.637959 Final line search alpha, max atom move = 1.35812e-08 8.66426e-09 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031115 | 0.031115 | 0.031115 | 0.0 | 84.65 Neigh | 0.001195 | 0.001195 | 0.001195 | 0.0 | 3.25 Comm | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 2.92 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.10 Other | | 0.003317 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11702 -515.97014 -515.97014 169.80564 506.75987 270.72461 -268.06755 -515.97014 0 11723 -515.98467 -515.98467 221.02096 357.08337 83.806092 222.17343 -515.98467 0 Loop time of 0.0528429 on 1 procs for 21 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.970143991 -515.984666396 -515.984666396 Force two-norm initial, final = 0.599723 0.358258 Force max component initial, final = 0.400103 0.281888 Final line search alpha, max atom move = 5.75766e-08 1.62302e-08 Iterations, force evaluations = 21 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040355 | 0.040355 | 0.040355 | 0.0 | 76.37 Neigh | 0.0061386 | 0.0061386 | 0.0061386 | 0.0 | 11.62 Comm | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.09 Other | | 0.004535 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11723 -516.01173 -516.01173 96.890857 -34.970291 366.83178 -41.188918 -516.01173 0 11724 -516.01173 -516.01173 96.890857 -34.970291 366.83178 -41.188918 -516.01173 0 Loop time of 0.0180268 on 1 procs for 1 steps with 116 atoms 110.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.011729919 -516.011729919 -516.011729919 Force two-norm initial, final = 0.332635 0.332635 Force max component initial, final = 0.289604 0.289604 Final line search alpha, max atom move = 6.58605e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015993 | 0.015993 | 0.015993 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.09 Other | | 0.001527 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11724 -516.00498 -516.00498 79.122298 -491.246 697.99939 30.613502 -516.00498 0 11726 -516.00503 -516.00503 -2.503428 -350.72671 370.97232 -27.755896 -516.00503 0 Loop time of 0.0200799 on 1 procs for 2 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 = -516.004980365 -516.005027697 -516.005027697 Force two-norm initial, final = 0.689521 0.428454 Force max component initial, final = 0.551053 0.292846 Final line search alpha, max atom move = 6.51314e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017768 | 0.017768 | 0.017768 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001741 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11726 -515.96989 -515.96989 82.629046 -817.21252 746.56863 318.53103 -515.96989 0 11729 -515.97011 -515.97011 37.328189 90.531923 20.517265 0.93537906 -515.97011 0 Loop time of 0.0248861 on 1 procs for 3 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 = -515.969891925 -515.970110567 -515.970110567 Force two-norm initial, final = 0.915642 0.129083 Force max component initial, final = 0.645199 0.0715105 Final line search alpha, max atom move = 5.25865e-07 3.76049e-08 Iterations, force evaluations = 3 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020343 | 0.020343 | 0.020343 | 0.0 | 81.74 Neigh | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 6.15 Comm | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.002211 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11729 -515.91497 -515.91497 220.76014 -315.44566 423.27463 554.45146 -515.91497 0 11740 -515.9162 -515.9162 27.311643 38.296857 32.358388 11.279683 -515.9162 0 Loop time of 0.035037 on 1 procs for 11 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 = -515.914971454 -515.91620478 -515.91620478 Force two-norm initial, final = 0.629281 0.0976934 Force max component initial, final = 0.437758 0.0302464 Final line search alpha, max atom move = 1.20458e-06 3.64344e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024828 | 0.024828 | 0.024828 | 0.0 | 70.86 Neigh | 0.0062358 | 0.0062358 | 0.0062358 | 0.0 | 17.80 Comm | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.00265 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11740 -515.85231 -515.85231 290.71532 -234.58496 420.99717 685.73376 -515.85231 0 11742 -515.85231 -515.85231 258.58575 -242.92762 385.26216 633.42272 -515.85231 0 Loop time of 0.0771849 on 1 procs for 2 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 = -515.852311372 -515.852313405 -515.852313405 Force two-norm initial, final = 0.679628 0.635118 Force max component initial, final = 0.541477 0.500172 Final line search alpha, max atom move = 1.90669e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071256 | 0.071256 | 0.071256 | 0.0 | 92.32 Neigh | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 3.13 Comm | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.04 Other | | 0.002548 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11742 -515.78703 -515.78703 560.69376 -412.87338 739.0506 1355.9041 -515.78703 0 11749 -515.79088 -515.79088 92.271227 -104.13469 387.31277 -6.3643944 -515.79088 0 Loop time of 0.0411119 on 1 procs for 7 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 = -515.787026068 -515.790876363 -515.790876363 Force two-norm initial, final = 1.30361 0.35831 Force max component initial, final = 1.07068 0.305925 Final line search alpha, max atom move = 6.39602e-08 1.9567e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035953 | 0.035953 | 0.035953 | 0.0 | 87.45 Neigh | 0.0022881 | 0.0022881 | 0.0022881 | 0.0 | 5.57 Comm | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.002038 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11749 -515.73557 -515.73557 376.36499 -198.41052 662.13823 665.36725 -515.73557 0 11750 -515.73557 -515.73557 376.36499 -198.41052 662.13823 665.36725 -515.73557 0 Loop time of 0.057729 on 1 procs for 1 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.735570816 -515.735570816 -515.735570816 Force two-norm initial, final = 0.777453 0.777453 Force max component initial, final = 0.525571 0.525571 Final line search alpha, max atom move = 1.81455e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03765 | 0.03765 | 0.03765 | 0.0 | 65.22 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 1.31 Comm | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.05 Other | | 0.01847 | | | 31.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11750 -515.68982 -515.68982 609.45088 -288.27339 868.04775 1248.5783 -515.68982 0 11758 -515.69418 -515.69418 -27.775306 -11.76518 236.62585 -308.18658 -515.69418 0 Loop time of 0.075655 on 1 procs for 8 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.689820146 -515.694183535 -515.694183535 Force two-norm initial, final = 1.251 0.356363 Force max component initial, final = 0.986247 0.243417 Final line search alpha, max atom move = 7.83571e-08 1.90735e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067027 | 0.067027 | 0.067027 | 0.0 | 88.60 Neigh | 0.0050898 | 0.0050898 | 0.0050898 | 0.0 | 6.73 Comm | 0.001121 | 0.001121 | 0.001121 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.04 Other | | 0.00239 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11758 -515.66343 -515.66343 147.9653 -76.39721 361.47256 158.82054 -515.66343 0 11759 -515.66343 -515.66343 147.9653 -76.39721 361.47256 158.82054 -515.66343 0 Loop time of 0.0341311 on 1 procs for 1 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.663425343 -515.663425343 -515.663425343 Force two-norm initial, final = 0.354545 0.354545 Force max component initial, final = 0.285652 0.285652 Final line search alpha, max atom move = 6.67718e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031802 | 0.031802 | 0.031802 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.10 Other | | 0.001747 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11759 -515.64562 -515.64562 269.63262 -102.21263 417.51443 493.59606 -515.64562 0 11760 -515.64562 -515.64562 269.63262 -102.21263 417.51443 493.59606 -515.64562 0 Loop time of 0.051836 on 1 procs for 1 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.645623012 -515.645623012 -515.645623012 Force two-norm initial, final = 0.544152 0.544152 Force max component initial, final = 0.390062 0.390062 Final line search alpha, max atom move = 2.44493e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047686 | 0.047686 | 0.047686 | 0.0 | 91.99 Neigh | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 2.25 Comm | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Other | | 0.0022 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11760 -515.64167 -515.64167 338.4999 -74.312733 404.43342 685.37901 -515.64167 0 11761 -515.64167 -515.64167 338.4999 -74.312733 404.43342 685.37901 -515.64167 0 Loop time of 0.0495369 on 1 procs for 1 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 = -515.641669725 -515.641669725 -515.641669725 Force two-norm initial, final = 0.65749 0.65749 Force max component initial, final = 0.541617 0.541617 Final line search alpha, max atom move = 1.76079e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045875 | 0.045875 | 0.045875 | 0.0 | 92.61 Neigh | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 2.05 Comm | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.05 Other | | 0.001944 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11761 -515.65167 -515.65167 349.94383 -0.11694227 321.1999 728.74853 -515.65167 0 11762 -515.65167 -515.65167 349.94383 -0.11694227 321.1999 728.74853 -515.65167 0 Loop time of 0.0357499 on 1 procs for 1 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 = -515.651666534 -515.651666534 -515.651666534 Force two-norm initial, final = 0.659556 0.659556 Force max component initial, final = 0.57589 0.57589 Final line search alpha, max atom move = 1.656e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032629 | 0.032629 | 0.032629 | 0.0 | 91.27 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 2.12 Comm | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Other | | 0.001697 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11762 -515.67493 -515.67493 294.26498 93.114822 167.72013 621.95998 -515.67493 0 11764 -515.67493 -515.67493 291.08177 90.90477 165.15949 617.18106 -515.67493 0 Loop time of 0.0321009 on 1 procs for 2 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.67493333 -515.674934151 -515.674934151 Force two-norm initial, final = 0.565717 0.561737 Force max component initial, final = 0.491501 0.487725 Final line search alpha, max atom move = 3.91071e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027971 | 0.027971 | 0.027971 | 0.0 | 87.13 Neigh | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 5.65 Comm | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.06 Other | | 0.00164 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11764 -515.70985 -515.70985 165.47585 182.13537 -57.963898 372.25606 -515.70985 0 11775 -515.7141 -515.7141 359.5225 511.62643 275.70999 291.23109 -515.7141 0 Loop time of 0.102375 on 1 procs for 11 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.709854907 -515.714100055 -515.714100055 Force two-norm initial, final = 0.457522 0.526324 Force max component initial, final = 0.294174 0.404312 Final line search alpha, max atom move = 2.26871e-08 9.17267e-09 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059852 | 0.059852 | 0.059852 | 0.0 | 58.46 Neigh | 0.021576 | 0.021576 | 0.021576 | 0.0 | 21.08 Comm | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.04 Other | | 0.01944 | | | 18.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11775 -515.75895 -515.75895 184.60425 627.63676 -9.5018251 -64.322195 -515.75895 0 11787 -515.76035 -515.76035 63.408178 118.59997 112.82025 -41.195692 -515.76035 0 Loop time of 0.0749869 on 1 procs for 12 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 = -515.758948617 -515.760349691 -515.760349691 Force two-norm initial, final = 0.539999 0.152661 Force max component initial, final = 0.49593 0.0936993 Final line search alpha, max atom move = 4.07121e-07 3.8147e-08 Iterations, force evaluations = 12 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068257 | 0.068257 | 0.068257 | 0.0 | 91.02 Neigh | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 2.47 Comm | 0.001225 | 0.001225 | 0.001225 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.05 Other | | 0.003613 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11787 -515.81044 -515.81044 -120.179 317.0468 -222.69098 -454.89281 -515.81044 0 11789 -515.81059 -515.81059 141.85644 187.31168 93.693129 144.56451 -515.81059 0 Loop time of 0.0549581 on 1 procs for 2 steps with 116 atoms 36.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.810437623 -515.810590413 -515.810590413 Force two-norm initial, final = 0.494998 0.24972 Force max component initial, final = 0.359451 0.14797 Final line search alpha, max atom move = 1.84617e-07 2.73178e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035165 | 0.035165 | 0.035165 | 0.0 | 63.99 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 1.41 Comm | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.01829 | | | 33.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11789 -515.85697 -515.85697 -3.722866 487.96384 -253.42357 -245.70888 -515.85697 0 11793 -515.85976 -515.85976 219.32832 204.18167 357.66995 96.133337 -515.85976 0 Loop time of 0.0557089 on 1 procs for 4 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 = -515.856971229 -515.859757143 -515.859757143 Force two-norm initial, final = 0.5465 0.346574 Force max component initial, final = 0.385526 0.282605 Final line search alpha, max atom move = 6.74916e-08 1.90735e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049932 | 0.049932 | 0.049932 | 0.0 | 89.63 Neigh | 0.0023632 | 0.0023632 | 0.0023632 | 0.0 | 4.24 Comm | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.05 Other | | 0.002439 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11793 -515.89523 -515.89523 138.44005 614.33455 10.37729 -209.3917 -515.89523 0 11796 -515.89525 -515.89525 44.125117 370.54855 -57.948152 -180.22504 -515.89525 0 Loop time of 0.0365169 on 1 procs for 3 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 = -515.895227134 -515.895250707 -515.895250707 Force two-norm initial, final = 0.53372 0.360422 Force max component initial, final = 0.485285 0.2927 Final line search alpha, max atom move = 6.51641e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033596 | 0.033596 | 0.033596 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002173 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11796 -515.90952 -515.90952 32.860693 795.4159 -367.82623 -329.00759 -515.90952 0 11799 -515.90962 -515.90962 198.19176 113.49317 299.10494 181.97715 -515.90962 0 Loop time of 0.0509188 on 1 procs for 3 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.909517976 -515.909623313 -515.909623313 Force two-norm initial, final = 0.760924 0.340951 Force max component initial, final = 0.62836 0.236334 Final line search alpha, max atom move = 5.24487e-08 1.23954e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048069 | 0.048069 | 0.048069 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Other | | 0.002136 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11799 -515.89702 -515.89702 258.75201 496.56046 31.490355 248.20521 -515.89702 0 11800 -515.89702 -515.89702 258.75201 496.56046 31.490355 248.20521 -515.89702 0 Loop time of 0.035243 on 1 procs for 1 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 = -515.897022942 -515.897022942 -515.897022942 Force two-norm initial, final = 0.464259 0.464259 Force max component initial, final = 0.392233 0.392233 Final line search alpha, max atom move = 4.8628e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016835 | 0.016835 | 0.016835 | 0.0 | 47.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016676 | 0.016676 | 0.016676 | 0.0 | 47.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.001707 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11800 -515.85422 -515.85422 394.7792 802.7531 -196.50428 578.08879 -515.85422 0 11801 -515.85422 -515.85422 394.7792 802.7531 -196.50428 578.08879 -515.85422 0 Loop time of 0.044549 on 1 procs for 1 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.854216669 -515.854216669 -515.854216669 Force two-norm initial, final = 0.802824 0.802824 Force max component initial, final = 0.634094 0.634094 Final line search alpha, max atom move = 1.504e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042737 | 0.042737 | 0.042737 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.05 Other | | 0.001333 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11801 -515.78035 -515.78035 613.32071 1015.8778 -386.20689 1210.2912 -515.78035 0 11802 -515.78035 -515.78035 613.32071 1015.8778 -386.20689 1210.2912 -515.78035 0 Loop time of 0.0342541 on 1 procs for 1 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.780353597 -515.780353597 -515.780353597 Force two-norm initial, final = 1.30687 1.30687 Force max component initial, final = 0.956008 0.956008 Final line search alpha, max atom move = 4.9878e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031476 | 0.031476 | 0.031476 | 0.0 | 91.89 Neigh | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 2.21 Comm | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.07 Other | | 0.001452 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11802 -515.67628 -515.67628 923.4553 1133.7442 -534.386 2171.0077 -515.67628 0 11809 -515.68457 -515.68457 55.681683 268.66766 -126.71077 25.08816 -515.68457 0 Loop time of 0.0543289 on 1 procs for 7 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.6762777 -515.68457066 -515.68457066 Force two-norm initial, final = 2.05075 0.279265 Force max component initial, final = 1.71488 0.212301 Final line search alpha, max atom move = 9.49074e-08 2.0149e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033146 | 0.033146 | 0.033146 | 0.0 | 61.01 Neigh | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 3.50 Comm | 0.016976 | 0.016976 | 0.016976 | 0.0 | 31.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.002281 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11809 -515.56518 -515.56518 422.77802 292.05986 -218.91499 1195.1892 -515.56518 0 11826 -515.57511 -515.57511 515.92468 948.04001 340.81488 258.91915 -515.57511 0 Loop time of 0.0914719 on 1 procs for 17 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 = -515.565176143 -515.575105615 -515.575105615 Force two-norm initial, final = 1.05714 0.826042 Force max component initial, final = 0.944624 0.749571 Final line search alpha, max atom move = 1.26282e-08 9.46576e-09 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064698 | 0.064698 | 0.064698 | 0.0 | 70.73 Neigh | 0.020979 | 0.020979 | 0.020979 | 0.0 | 22.94 Comm | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.06 Other | | 0.004071 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11826 -515.44696 -515.44696 903.71705 866.22765 284.32058 1560.6029 -515.44696 0 11842 -515.45561 -515.45561 70.200994 732.52902 -269.01687 -252.90917 -515.45561 0 Loop time of 0.108764 on 1 procs for 16 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 = -515.446956102 -515.455606611 -515.455606611 Force two-norm initial, final = 1.49163 0.656504 Force max component initial, final = 1.23357 0.579461 Final line search alpha, max atom move = 1.6458e-08 9.53674e-09 Iterations, force evaluations = 16 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097449 | 0.097449 | 0.097449 | 0.0 | 89.60 Neigh | 0.0052564 | 0.0052564 | 0.0052564 | 0.0 | 4.83 Comm | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.04 Other | | 0.004323 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11842 -515.32445 -515.32445 452.99475 546.95161 -300.20894 1112.2416 -515.32445 0 11843 -515.32445 -515.32445 452.99475 546.95161 -300.20894 1112.2416 -515.32445 0 Loop time of 0.0515659 on 1 procs for 1 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.324449138 -515.324449138 -515.324449138 Force two-norm initial, final = 1.09852 1.09852 Force max component initial, final = 0.879697 0.879697 Final line search alpha, max atom move = 5.42047e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047474 | 0.047474 | 0.047474 | 0.0 | 92.07 Neigh | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 2.38 Comm | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Other | | 0.002026 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11843 -515.1816 -515.1816 845.33929 253.71032 -327.36672 2609.6743 -515.1816 0 11858 -515.21514 -515.21514 331.81707 733.92044 -40.893774 302.42456 -515.21514 0 Loop time of 0.083822 on 1 procs for 15 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 = -515.181598925 -515.215141618 -515.215141618 Force two-norm initial, final = 2.26409 0.690778 Force max component initial, final = 2.06405 0.580975 Final line search alpha, max atom move = 1.52894e-08 8.88275e-09 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072463 | 0.072463 | 0.072463 | 0.0 | 86.45 Neigh | 0.0068581 | 0.0068581 | 0.0068581 | 0.0 | 8.18 Comm | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.03 Other | | 0.003037 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11858 -515.24301 -515.24301 239.22953 719.15293 43.214981 -44.679313 -515.24301 0 11859 -515.24301 -515.24301 239.22953 719.15293 43.214981 -44.679313 -515.24301 0 Loop time of 0.030354 on 1 procs for 1 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.243014105 -515.243014105 -515.243014105 Force two-norm initial, final = 0.665674 0.665674 Force max component initial, final = 0.569151 0.569151 Final line search alpha, max atom move = 1.67561e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028259 | 0.028259 | 0.028259 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.001588 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11859 -515.12982 -515.12982 525.02685 423.25762 33.769065 1118.0538 -515.12982 0 11866 -515.13214 -515.13214 4.5565346 46.478703 -7.144798 -25.664301 -515.13214 0 Loop time of 0.0382109 on 1 procs for 7 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 = -515.129821848 -515.132141102 -515.132141102 Force two-norm initial, final = 0.972911 0.180865 Force max component initial, final = 0.884848 0.0513268 Final line search alpha, max atom move = 2.81351e-07 1.44408e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03225 | 0.03225 | 0.03225 | 0.0 | 84.40 Neigh | 0.0031588 | 0.0031588 | 0.0031588 | 0.0 | 8.27 Comm | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.08 Other | | 0.001874 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11866 -515.01981 -515.01981 307.41674 -219.48398 -1.084383 1142.8186 -515.01981 0 11886 -515.03397 -515.03397 53.663343 88.788149 201.21509 -129.01321 -515.03397 0 Loop time of 0.0950489 on 1 procs for 20 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 = -515.019809056 -515.033972939 -515.033972939 Force two-norm initial, final = 1.00227 0.287313 Force max component initial, final = 0.904752 0.159362 Final line search alpha, max atom move = 1.21488e-07 1.93605e-08 Iterations, force evaluations = 20 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061518 | 0.061518 | 0.061518 | 0.0 | 64.72 Neigh | 0.027956 | 0.027956 | 0.027956 | 0.0 | 29.41 Comm | 0.0020118 | 0.0020118 | 0.0020118 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.04 Other | | 0.003526 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11886 -514.94112 -514.94112 364.54961 -21.242356 229.43337 885.45782 -514.94112 0 11900 -514.94464 -514.94464 340.13134 1116.3727 311.92863 -407.90732 -514.94464 0 11941 -514.95147 -514.95147 31.263002 69.885255 9.7841572 14.119594 -514.95147 0 Loop time of 0.2024 on 1 procs for 55 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 = -514.941119106 -514.951467701 -514.951467701 Force two-norm initial, final = 0.767918 0.0967442 Force max component initial, final = 0.701302 0.0553724 Final line search alpha, max atom move = 7.91296e-07 4.3816e-08 Iterations, force evaluations = 55 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13091 | 0.13091 | 0.13091 | 0.0 | 64.68 Neigh | 0.060505 | 0.060505 | 0.060505 | 0.0 | 29.89 Comm | 0.0034449 | 0.0034449 | 0.0034449 | 0.0 | 1.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04 Other | | 0.007434 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11941 -514.87445 -514.87445 355.48225 85.515784 56.112876 924.81808 -514.87445 0 11942 -514.87445 -514.87445 355.48225 85.515784 56.112876 924.81808 -514.87445 0 Loop time of 0.048063 on 1 procs for 1 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.87444898 -514.87444898 -514.87444898 Force two-norm initial, final = 0.786625 0.786625 Force max component initial, final = 0.732712 0.732712 Final line search alpha, max atom move = 1.30157e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044575 | 0.044575 | 0.044575 | 0.0 | 92.74 Neigh | 0.001164 | 0.001164 | 0.001164 | 0.0 | 2.42 Comm | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Other | | 0.001687 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11942 -514.81207 -514.81207 648.05772 138.79809 106.40601 1698.969 -514.81207 0 11974 -514.82349 -514.82349 45.062731 -19.029711 -58.964419 213.18232 -514.82349 0 Loop time of 0.147959 on 1 procs for 32 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 = -514.81206642 -514.823488477 -514.823488477 Force two-norm initial, final = 1.43564 0.190116 Force max component initial, final = 1.34605 0.168918 Final line search alpha, max atom move = 2.40093e-07 4.05559e-08 Iterations, force evaluations = 32 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093914 | 0.093914 | 0.093914 | 0.0 | 63.47 Neigh | 0.045931 | 0.045931 | 0.045931 | 0.0 | 31.04 Comm | 0.0028572 | 0.0028572 | 0.0028572 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.04 Other | | 0.005198 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11974 -514.78511 -514.78511 259.86491 42.333079 -12.86221 750.12386 -514.78511 0 11991 -514.78718 -514.78718 235.29344 465.0973 299.76962 -58.986593 -514.78718 0 Loop time of 0.102428 on 1 procs for 17 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 = -514.785106555 -514.787182717 -514.787182717 Force two-norm initial, final = 0.624648 0.447567 Force max component initial, final = 0.594665 0.368802 Final line search alpha, max atom move = 5.55605e-08 2.04908e-08 Iterations, force evaluations = 17 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069989 | 0.069989 | 0.069989 | 0.0 | 68.33 Neigh | 0.026163 | 0.026163 | 0.026163 | 0.0 | 25.54 Comm | 0.0019789 | 0.0019789 | 0.0019789 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.04 Other | | 0.004254 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11991 -514.7677 -514.7677 358.22649 506.00344 323.60611 245.06992 -514.7677 0 11992 -514.7677 -514.7677 358.22649 506.00344 323.60611 245.06992 -514.7677 0 Loop time of 0.0385621 on 1 procs for 1 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.767697659 -514.767697659 -514.767697659 Force two-norm initial, final = 0.521274 0.521274 Force max component initial, final = 0.401186 0.401186 Final line search alpha, max atom move = 2.37714e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035661 | 0.035661 | 0.035661 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.07 Other | | 0.002212 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11992 -514.76566 -514.76566 382.31766 525.13862 315.17265 306.64172 -514.76566 0 11993 -514.76566 -514.76566 382.31766 525.13862 315.17265 306.64172 -514.76566 0 Loop time of 0.044965 on 1 procs for 1 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 = -514.765655067 -514.765655067 -514.765655067 Force two-norm initial, final = 0.550733 0.550733 Force max component initial, final = 0.416358 0.416358 Final line search alpha, max atom move = 2.29052e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042474 | 0.042474 | 0.042474 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Other | | 0.001891 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11993 -514.78116 -514.78116 303.90849 522.59445 273.49094 115.64009 -514.78116 0 11994 -514.78116 -514.78116 303.90849 522.59445 273.49094 115.64009 -514.78116 0 Loop time of 0.034992 on 1 procs for 1 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 = -514.781157437 -514.781157437 -514.781157437 Force two-norm initial, final = 0.482276 0.482276 Force max component initial, final = 0.414341 0.414341 Final line search alpha, max atom move = 4.60334e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03279 | 0.03279 | 0.03279 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.07 Other | | 0.001638 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11994 -514.81359 -514.81359 125.84062 491.96635 206.82484 -321.26932 -514.81359 0 12000 -514.8142 -514.8142 26.786912 15.567287 25.206959 39.586491 -514.8142 0 12006 -514.81448 -514.81448 54.276588 48.236719 111.46563 3.1274119 -514.81448 0 Loop time of 0.0590589 on 1 procs for 12 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 = -514.813590582 -514.814475394 -514.814475394 Force two-norm initial, final = 0.513177 0.130225 Force max component initial, final = 0.390057 0.0883773 Final line search alpha, max atom move = 3.71791e-07 3.28579e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038907 | 0.038907 | 0.038907 | 0.0 | 65.88 Neigh | 0.016702 | 0.016702 | 0.016702 | 0.0 | 28.28 Comm | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 1.85 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.05 Other | | 0.002314 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12006 -514.86345 -514.86345 -212.51605 -6.8688849 32.855144 -663.53441 -514.86345 0 12009 -514.86362 -514.86362 50.405276 29.459913 32.044937 89.710978 -514.86362 0 Loop time of 0.0513501 on 1 procs for 3 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.863448118 -514.863623334 -514.863623334 Force two-norm initial, final = 0.57213 0.234095 Force max component initial, final = 0.526087 0.0723034 Final line search alpha, max atom move = 1.34066e-07 9.69343e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03082 | 0.03082 | 0.03082 | 0.0 | 60.02 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 34.87 Comm | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.06 Other | | 0.001873 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12009 -514.92629 -514.92629 -274.7691 -23.612928 -45.238565 -755.45582 -514.92629 0 12025 -514.93295 -514.93295 309.91142 237.8696 266.30456 425.56009 -514.93295 0 Loop time of 0.094882 on 1 procs for 16 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 = -514.926294048 -514.932948778 -514.932948778 Force two-norm initial, final = 0.738403 0.45763 Force max component initial, final = 0.598875 0.337303 Final line search alpha, max atom move = 4.90241e-08 1.6536e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065377 | 0.065377 | 0.065377 | 0.0 | 68.90 Neigh | 0.023717 | 0.023717 | 0.023717 | 0.0 | 25.00 Comm | 0.0019419 | 0.0019419 | 0.0019419 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.04 Other | | 0.003808 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12025 -515.01387 -515.01387 -33.172397 284.15102 207.58231 -591.25052 -515.01387 0 12036 -515.01919 -515.01919 390.61661 269.07447 444.14526 458.63011 -515.01919 0 Loop time of 0.0673079 on 1 procs for 11 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 = -515.013869203 -515.019187149 -515.019187149 Force two-norm initial, final = 0.602385 0.558473 Force max component initial, final = 0.468456 0.363377 Final line search alpha, max atom move = 2.27131e-08 8.25342e-09 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059123 | 0.059123 | 0.059123 | 0.0 | 87.84 Neigh | 0.0036902 | 0.0036902 | 0.0036902 | 0.0 | 5.48 Comm | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.06 Other | | 0.003214 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12036 -515.11154 -515.11154 64.996051 443.41414 407.36869 -655.79468 -515.11154 0 12051 -515.11824 -515.11824 436.16588 509.97108 189.59895 608.92762 -515.11824 0 Loop time of 0.107126 on 1 procs for 15 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 = -515.111544473 -515.11824321 -515.11824321 Force two-norm initial, final = 0.792594 0.656598 Force max component initial, final = 0.519389 0.482318 Final line search alpha, max atom move = 1.97727e-08 9.53674e-09 Iterations, force evaluations = 15 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092887 | 0.092887 | 0.092887 | 0.0 | 86.71 Neigh | 0.0082459 | 0.0082459 | 0.0082459 | 0.0 | 7.70 Comm | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.05 Other | | 0.004156 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12051 -515.21882 -515.21882 112.72415 761.43939 172.62698 -595.89392 -515.21882 0 12072 -515.22846 -515.22846 60.12529 177.78462 97.422427 -94.831174 -515.22846 0 Loop time of 0.114615 on 1 procs for 21 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 = -515.218819555 -515.228461586 -515.228461586 Force two-norm initial, final = 0.86427 0.200594 Force max component initial, final = 0.602834 0.140698 Final line search alpha, max atom move = 2.4081e-07 3.38814e-08 Iterations, force evaluations = 21 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081283 | 0.081283 | 0.081283 | 0.0 | 70.92 Neigh | 0.027442 | 0.027442 | 0.027442 | 0.0 | 23.94 Comm | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.04 Other | | 0.003889 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12072 -515.33642 -515.33642 -301.94941 416.43468 94.407765 -1416.6907 -515.33642 0 12074 -515.33685 -515.33685 287.095 371.41685 284.29412 205.57403 -515.33685 0 Loop time of 0.0402861 on 1 procs for 2 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.336415855 -515.336846319 -515.336846319 Force two-norm initial, final = 1.21564 0.519007 Force max component initial, final = 1.12139 0.293851 Final line search alpha, max atom move = 2.75904e-08 8.10746e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036254 | 0.036254 | 0.036254 | 0.0 | 89.99 Neigh | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 2.98 Comm | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06 Other | | 0.002085 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12074 -515.43683 -515.43683 -90.980481 516.9053 287.07678 -1076.9235 -515.43683 0 12095 -515.46725 -515.46725 110.86747 75.256405 70.471411 186.87459 -515.46725 0 Loop time of 0.0481489 on 1 procs for 21 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.436827598 -515.467246416 -515.467246416 Force two-norm initial, final = 1.16048 0.226019 Force max component initial, final = 0.852155 0.147893 Final line search alpha, max atom move = 1.19626e-07 1.76919e-08 Iterations, force evaluations = 21 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037248 | 0.037248 | 0.037248 | 0.0 | 77.36 Neigh | 0.005233 | 0.005233 | 0.005233 | 0.0 | 10.87 Comm | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.09 Other | | 0.004001 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12095 -515.57886 -515.57886 -351.39374 120.03317 83.371012 -1257.5854 -515.57886 0 12097 -515.57922 -515.57922 346.82777 388.79758 374.57523 277.1105 -515.57922 0 Loop time of 0.0188491 on 1 procs for 2 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.578858982 -515.579216135 -515.579216135 Force two-norm initial, final = 1.0988 0.659116 Force max component initial, final = 0.994593 0.307353 Final line search alpha, max atom move = 1.40767e-08 4.32652e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016042 | 0.016042 | 0.016042 | 0.0 | 85.11 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 4.12 Comm | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001472 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12097 -515.67501 -515.67501 -89.709774 326.22964 404.47909 -999.83805 -515.67501 0 12100 -515.69389 -515.69389 -1684.9619 -1562.8675 -2301.3883 -1190.63 -515.69389 0 12102 -515.69518 -515.69518 40.161143 154.18556 -312.86604 279.16391 -515.69518 0 Loop time of 0.020972 on 1 procs for 5 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 = -515.675006417 -515.695184604 -515.695184604 Force two-norm initial, final = 1.16212 0.454247 Force max component initial, final = 0.79043 0.247219 Final line search alpha, max atom move = 3.69696e-08 9.13958e-09 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017933 | 0.017933 | 0.017933 | 0.0 | 85.51 Neigh | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 3.62 Comm | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 3.08 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.001599 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12102 -515.78401 -515.78401 -364.22364 19.382711 -236.71645 -875.3372 -515.78401 0 12104 -515.7843 -515.7843 331.54493 402.4433 324.60374 267.58775 -515.7843 0 Loop time of 0.033257 on 1 procs for 2 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.784007628 -515.784295389 -515.784295389 Force two-norm initial, final = 0.851708 0.6514 Force max component initial, final = 0.691823 0.317943 Final line search alpha, max atom move = 1.46079e-08 4.64448e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028934 | 0.028934 | 0.028934 | 0.0 | 87.00 Neigh | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 2.97 Comm | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.20 Other | | 0.002461 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4193 ave 4193 max 4193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12104 -515.84822 -515.84822 15.932245 189.12362 437.15153 -578.47842 -515.84822 0 12119 -515.88446 -515.88446 230.6704 222.04273 197.60222 272.36626 -515.88446 0 Loop time of 0.042191 on 1 procs for 15 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 = -515.84822174 -515.884464352 -515.884464352 Force two-norm initial, final = 0.863695 0.423841 Force max component initial, final = 0.457019 0.215199 Final line search alpha, max atom move = 6.45733e-08 1.38961e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032115 | 0.032115 | 0.032115 | 0.0 | 76.12 Neigh | 0.0054929 | 0.0054929 | 0.0054929 | 0.0 | 13.02 Comm | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003146 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12119 -515.93096 -515.93096 14.754877 -75.177582 389.76714 -270.32493 -515.93096 0 12126 -515.93712 -515.93712 232.58652 275.15629 150.15613 272.44713 -515.93712 0 Loop time of 0.0382531 on 1 procs for 7 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 = -515.930956072 -515.937116967 -515.937116967 Force two-norm initial, final = 0.458119 0.466779 Force max component initial, final = 0.307809 0.21729 Final line search alpha, max atom move = 4.38896e-08 9.53674e-09 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029916 | 0.029916 | 0.029916 | 0.0 | 78.20 Neigh | 0.0036843 | 0.0036843 | 0.0036843 | 0.0 | 9.63 Comm | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.10 Other | | 0.00337 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12126 -515.95103 -515.95103 127.3112 -103.46857 377.3448 108.05737 -515.95103 0 12143 -515.96196 -515.96196 95.899458 130.20388 124.54418 32.950308 -515.96196 0 Loop time of 0.047035 on 1 procs for 17 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.951026209 -515.96196013 -515.96196013 Force two-norm initial, final = 0.47701 0.202679 Force max component initial, final = 0.297951 0.102817 Final line search alpha, max atom move = 2.0544e-07 2.11229e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036903 | 0.036903 | 0.036903 | 0.0 | 78.46 Neigh | 0.0043411 | 0.0043411 | 0.0043411 | 0.0 | 9.23 Comm | 0.0015392 | 0.0015392 | 0.0015392 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.11 Other | | 0.004199 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12143 -515.94476 -515.94476 97.692808 -321.42042 411.78741 202.71143 -515.94476 0 12161 -515.95866 -515.95866 49.557291 257.5346 73.971898 -182.83463 -515.95866 0 Loop time of 0.0343781 on 1 procs for 18 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.944757622 -515.958656926 -515.958656926 Force two-norm initial, final = 0.468345 0.305121 Force max component initial, final = 0.325137 0.203395 Final line search alpha, max atom move = 1.16967e-07 2.37904e-08 Iterations, force evaluations = 18 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025991 | 0.025991 | 0.025991 | 0.0 | 75.60 Neigh | 0.0047078 | 0.0047078 | 0.0047078 | 0.0 | 13.69 Comm | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Other | | 0.002488 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12161 -515.91299 -515.91299 155.77886 -232.01368 428.05859 271.29168 -515.91299 0 12162 -515.91299 -515.91299 155.77886 -232.01368 428.05859 271.29168 -515.91299 0 Loop time of 0.0192649 on 1 procs for 1 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 = -515.912991257 -515.912991257 -515.912991257 Force two-norm initial, final = 0.507131 0.507131 Force max component initial, final = 0.337972 0.337972 Final line search alpha, max atom move = 2.82175e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016948 | 0.016948 | 0.016948 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.00175 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12162 -515.84815 -515.84815 358.35475 -666.88979 816.29989 925.65415 -515.84815 0 12169 -515.85322 -515.85322 252.89888 39.179648 528.10799 191.409 -515.85322 0 Loop time of 0.026998 on 1 procs for 7 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.848152306 -515.853220991 -515.853220991 Force two-norm initial, final = 1.18051 0.465381 Force max component initial, final = 0.730848 0.416945 Final line search alpha, max atom move = 4.03386e-08 1.6819e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021544 | 0.021544 | 0.021544 | 0.0 | 79.80 Neigh | 0.002296 | 0.002296 | 0.002296 | 0.0 | 8.50 Comm | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002264 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12169 -515.7834 -515.7834 528.51626 -248.00155 895.90065 937.64968 -515.7834 0 12196 -515.78343 -515.78343 388.56284 -302.4098 722.18385 745.91446 -515.78343 0 Loop time of 0.109901 on 1 procs for 27 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 = -515.783404041 -515.783432487 -515.783432487 Force two-norm initial, final = 1.06763 0.884284 Force max component initial, final = 0.740387 0.589007 Final line search alpha, max atom move = 8.0956e-09 4.76837e-09 Iterations, force evaluations = 27 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067317 | 0.067317 | 0.067317 | 0.0 | 61.25 Neigh | 0.029982 | 0.029982 | 0.029982 | 0.0 | 27.28 Comm | 0.0045059 | 0.0045059 | 0.0045059 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.07 Other | | 0.008021 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12196 -515.71343 -515.71343 699.22578 -489.1575 1060.5537 1526.2811 -515.71343 0 12200 -515.7149 -515.7149 -1127.6491 -2158.9784 -1867.693 643.72406 -515.7149 0 12217 -515.72559 -515.72559 72.00429 31.242845 -86.756137 271.52616 -515.72559 0 Loop time of 0.0596521 on 1 procs for 21 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 = -515.713431176 -515.725589362 -515.725589362 Force two-norm initial, final = 1.57176 0.292658 Force max component initial, final = 1.20528 0.214437 Final line search alpha, max atom move = 7.77556e-08 1.66737e-08 Iterations, force evaluations = 21 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043715 | 0.043715 | 0.043715 | 0.0 | 73.28 Neigh | 0.0091472 | 0.0091472 | 0.0091472 | 0.0 | 15.33 Comm | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 4.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.07 Other | | 0.004317 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12217 -515.66984 -515.66984 361.33959 -58.182741 165.03641 977.16509 -515.66984 0 12218 -515.66984 -515.66984 361.33959 -58.182741 165.03641 977.16509 -515.66984 0 Loop time of 0.0259552 on 1 procs for 1 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 = -515.669841419 -515.669841419 -515.669841419 Force two-norm initial, final = 0.805468 0.805468 Force max component initial, final = 0.772003 0.772003 Final line search alpha, max atom move = 1.23532e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021415 | 0.021415 | 0.021415 | 0.0 | 82.51 Neigh | 0.001148 | 0.001148 | 0.001148 | 0.0 | 4.42 Comm | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.13 Other | | 0.002564 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12218 -515.6243 -515.6243 597.69313 -140.20661 352.44431 1580.8417 -515.6243 0 12225 -515.62792 -515.62792 155.11312 197.06388 131.19959 137.07588 -515.62792 0 Loop time of 0.0323949 on 1 procs for 7 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 = -515.624295015 -515.62791519 -515.62791519 Force two-norm initial, final = 1.31297 0.277487 Force max component initial, final = 1.24893 0.155766 Final line search alpha, max atom move = 1.01811e-07 1.58587e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027526 | 0.027526 | 0.027526 | 0.0 | 84.97 Neigh | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 4.79 Comm | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.002437 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12225 -515.5974 -515.5974 328.79054 137.55893 244.91695 603.89572 -515.5974 0 12226 -515.5974 -515.5974 328.79054 137.55893 244.91695 603.89572 -515.5974 0 Loop time of 0.0206199 on 1 procs for 1 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 = -515.597403535 -515.597403535 -515.597403535 Force two-norm initial, final = 0.55312 0.55312 Force max component initial, final = 0.477256 0.477256 Final line search alpha, max atom move = 3.99649e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017128 | 0.017128 | 0.017128 | 0.0 | 83.07 Neigh | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 5.56 Comm | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001711 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12226 -515.58029 -515.58029 445.94947 114.85501 295.87527 927.11813 -515.58029 0 12227 -515.58029 -515.58029 445.94947 114.85501 295.87527 927.11813 -515.58029 0 Loop time of 0.0262821 on 1 procs for 1 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.580288673 -515.580288673 -515.580288673 Force two-norm initial, final = 0.797097 0.797097 Force max component initial, final = 0.732697 0.732697 Final line search alpha, max atom move = 1.30159e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021681 | 0.021681 | 0.021681 | 0.0 | 82.49 Neigh | 0.001225 | 0.001225 | 0.001225 | 0.0 | 4.66 Comm | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.11 Other | | 0.002534 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12227 -515.57745 -515.57745 505.97765 142.40197 282.11391 1093.4171 -515.57745 0 12229 -515.57746 -515.57746 257.2969 -25.356092 85.136558 712.11023 -515.57746 0 Loop time of 0.025089 on 1 procs for 2 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 = -515.577453248 -515.577457558 -515.577457558 Force two-norm initial, final = 0.920803 0.600462 Force max component initial, final = 0.864122 0.5628 Final line search alpha, max atom move = 3.38904e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019722 | 0.019722 | 0.019722 | 0.0 | 78.61 Neigh | 0.0025339 | 0.0025339 | 0.0025339 | 0.0 | 10.10 Comm | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002025 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12229 -515.58892 -515.58892 258.25733 45.317237 7.3042928 722.15046 -515.58892 0 12230 -515.58892 -515.58892 258.25733 45.317237 7.3042928 722.15046 -515.58892 0 Loop time of 0.018712 on 1 procs for 1 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 = -515.588923264 -515.588923264 -515.588923264 Force two-norm initial, final = 0.605368 0.605368 Force max component initial, final = 0.570793 0.570793 Final line search alpha, max atom move = 3.34158e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015315 | 0.015315 | 0.015315 | 0.0 | 81.84 Neigh | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 6.23 Comm | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001597 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12230 -515.61405 -515.61405 189.68116 133.55405 -135.77719 571.26662 -515.61405 0 12237 -515.61675 -515.61675 462.62884 71.445169 512.08675 804.35462 -515.61675 0 Loop time of 0.028801 on 1 procs for 7 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 = -515.614049337 -515.616749524 -515.616749524 Force two-norm initial, final = 0.525314 0.77605 Force max component initial, final = 0.451533 0.635677 Final line search alpha, max atom move = 1.50025e-08 9.53674e-09 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022475 | 0.022475 | 0.022475 | 0.0 | 78.03 Neigh | 0.0030699 | 0.0030699 | 0.0030699 | 0.0 | 10.66 Comm | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002289 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19523 ave 19523 max 19523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19523 Ave neighs/atom = 168.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12237 -515.65516 -515.65516 323.66098 168.06507 301.42972 501.48816 -515.65516 0 12238 -515.65516 -515.65516 323.66098 168.06507 301.42972 501.48816 -515.65516 0 Loop time of 0.0215452 on 1 procs for 1 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 = -515.655158744 -515.655158744 -515.655158744 Force two-norm initial, final = 0.496616 0.496616 Force max component initial, final = 0.396318 0.396318 Final line search alpha, max atom move = 4.81267e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016036 | 0.016036 | 0.016036 | 0.0 | 74.43 Neigh | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 5.69 Comm | 0.0025299 | 0.0025299 | 0.0025299 | 0.0 | 11.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001731 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12238 -515.70289 -515.70289 137.9607 288.41229 36.189162 89.280647 -515.70289 0 12239 -515.70289 -515.70289 137.9607 288.41229 36.189162 89.280647 -515.70289 0 Loop time of 0.0172651 on 1 procs for 1 steps with 116 atoms 115.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.702888746 -515.702888746 -515.702888746 Force two-norm initial, final = 0.311931 0.311931 Force max component initial, final = 0.227928 0.227928 Final line search alpha, max atom move = 8.36822e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015233 | 0.015233 | 0.015233 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001518 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12239 -515.75494 -515.75494 -53.041509 475.90558 -262.41524 -372.61486 -515.75494 0 12241 -515.75518 -515.75518 121.51814 -64.406268 129.75276 299.20794 -515.75518 0 Loop time of 0.0218289 on 1 procs for 2 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 = -515.754942973 -515.755175983 -515.755175983 Force two-norm initial, final = 0.619944 0.42353 Force max component initial, final = 0.376101 0.236492 Final line search alpha, max atom move = 3.87682e-08 9.16835e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017832 | 0.017832 | 0.017832 | 0.0 | 81.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.10 Other | | 0.003387 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12241 -515.8048 -515.8048 -35.811462 212.88059 -172.1737 -148.14128 -515.8048 0 12246 -515.81188 -515.81188 395.2729 259.5018 880.7465 45.570403 -515.81188 0 Loop time of 0.0225461 on 1 procs for 5 steps with 116 atoms 106.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.804795963 -515.811877943 -515.811877943 Force two-norm initial, final = 0.527576 0.741924 Force max component initial, final = 0.168219 0.696017 Final line search alpha, max atom move = 1.26114e-08 8.77773e-09 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019175 | 0.019175 | 0.019175 | 0.0 | 85.05 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 3.40 Comm | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001904 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12246 -515.85385 -515.85385 297.45738 653.03448 577.05334 -337.71568 -515.85385 0 12247 -515.85385 -515.85385 297.45738 653.03448 577.05334 -337.71568 -515.85385 0 Loop time of 0.0190611 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.853853061 -515.853853061 -515.853853061 Force two-norm initial, final = 0.770044 0.770044 Force max component initial, final = 0.515862 0.515862 Final line search alpha, max atom move = 1.8487e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016732 | 0.016732 | 0.016732 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.00176 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12247 -515.87651 -515.87651 269.51905 1064.0093 312.89582 -568.34799 -515.87651 0 12256 -515.88012 -515.88012 53.358913 92.801504 97.113214 -29.837979 -515.88012 0 Loop time of 0.0608959 on 1 procs for 9 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 = -515.87650801 -515.880115636 -515.880115636 Force two-norm initial, final = 1.02001 0.157931 Force max component initial, final = 0.84051 0.0767196 Final line search alpha, max atom move = 2.67358e-07 2.05116e-08 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045193 | 0.045193 | 0.045193 | 0.0 | 74.21 Neigh | 0.010993 | 0.010993 | 0.010993 | 0.0 | 18.05 Comm | 0.001425 | 0.001425 | 0.001425 | 0.0 | 2.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.06 Other | | 0.003249 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12256 -515.87748 -515.87748 91.808029 483.74398 -150.81631 -57.503582 -515.87748 0 12257 -515.87748 -515.87748 91.808029 483.74398 -150.81631 -57.503582 -515.87748 0 Loop time of 0.0154691 on 1 procs for 1 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 = -515.877476482 -515.877476482 -515.877476482 Force two-norm initial, final = 0.421095 0.421095 Force max component initial, final = 0.382147 0.382147 Final line search alpha, max atom move = 4.99113e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013726 | 0.013726 | 0.013726 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.09 Other | | 0.001292 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12257 -515.84426 -515.84426 200.48996 784.50232 -365.7045 182.67205 -515.84426 0 12258 -515.84426 -515.84426 200.48996 784.50232 -365.7045 182.67205 -515.84426 0 Loop time of 0.046514 on 1 procs for 1 steps with 116 atoms 34.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.844255993 -515.844255993 -515.844255993 Force two-norm initial, final = 0.72319 0.72319 Force max component initial, final = 0.61974 0.61974 Final line search alpha, max atom move = 1.53883e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044277 | 0.044277 | 0.044277 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.04 Other | | 0.001678 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12258 -515.7789 -515.7789 387.77889 977.41193 -547.64509 733.56983 -515.7789 0 12259 -515.7789 -515.7789 387.77889 977.41193 -547.64509 733.56983 -515.7789 0 Loop time of 0.049011 on 1 procs for 1 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778903517 -515.778903517 -515.778903517 Force two-norm initial, final = 1.11605 1.11605 Force max component initial, final = 0.772134 0.772134 Final line search alpha, max atom move = 6.17557e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046407 | 0.046407 | 0.046407 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.001963 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12259 -515.68181 -515.68181 669.63594 1067.3367 -689.0614 1630.6325 -515.68181 0 12266 -515.69314 -515.69314 166.53418 480.73432 -112.45942 131.32762 -515.69314 0 Loop time of 0.039763 on 1 procs for 7 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 = -515.681808364 -515.69313576 -515.69313576 Force two-norm initial, final = 1.75202 0.433247 Force max component initial, final = 1.28816 0.379853 Final line search alpha, max atom move = 5.06964e-08 1.92572e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035032 | 0.035032 | 0.035032 | 0.0 | 88.10 Neigh | 0.001941 | 0.001941 | 0.001941 | 0.0 | 4.88 Comm | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Other | | 0.00197 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12266 -515.58014 -515.58014 512.81429 486.25261 -193.35339 1245.5436 -515.58014 0 12290 -515.58925 -515.58925 311.517 664.98108 429.71774 -160.14781 -515.58925 0 Loop time of 0.09271 on 1 procs for 24 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.580137194 -515.589251241 -515.589251241 Force two-norm initial, final = 1.12952 0.646456 Force max component initial, final = 0.98432 0.525718 Final line search alpha, max atom move = 1.81404e-08 9.53674e-09 Iterations, force evaluations = 24 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051485 | 0.051485 | 0.051485 | 0.0 | 55.53 Neigh | 0.0061262 | 0.0061262 | 0.0061262 | 0.0 | 6.61 Comm | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.05 Other | | 0.03327 | | | 35.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12290 -515.46657 -515.46657 691.53611 584.46279 388.89356 1101.252 -515.46657 0 12291 -515.46657 -515.46657 691.53611 584.46279 388.89356 1101.252 -515.46657 0 Loop time of 0.0517662 on 1 procs for 1 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 = -515.466574557 -515.466574557 -515.466574557 Force two-norm initial, final = 1.09476 1.09476 Force max component initial, final = 0.870524 0.870524 Final line search alpha, max atom move = 5.47758e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048125 | 0.048125 | 0.048125 | 0.0 | 92.97 Neigh | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 1.45 Comm | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.05 Other | | 0.002128 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12291 -515.32668 -515.32668 1114.9246 395.48816 363.68651 2585.5991 -515.32668 0 12300 -515.35041 -515.35041 -142.59477 -251.5196 -283.05115 106.78643 -515.35041 0 12309 -515.35808 -515.35808 237.91573 632.34949 -322.18456 403.58225 -515.35808 0 Loop time of 0.102641 on 1 procs for 18 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 = -515.326684278 -515.358080171 -515.358080171 Force two-norm initial, final = 2.23407 0.65769 Force max component initial, final = 2.04388 0.500415 Final line search alpha, max atom move = 1.90577e-08 9.53674e-09 Iterations, force evaluations = 18 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047574 | 0.047574 | 0.047574 | 0.0 | 46.35 Neigh | 0.036788 | 0.036788 | 0.036788 | 0.0 | 35.84 Comm | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 1.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.04 Other | | 0.01631 | | | 15.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12309 -515.23533 -515.23533 572.6727 369.01783 -336.78118 1685.7815 -515.23533 0 12316 -515.23917 -515.23917 43.66342 136.54749 78.550917 -84.108145 -515.23917 0 Loop time of 0.059545 on 1 procs for 7 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.235331652 -515.239166831 -515.239166831 Force two-norm initial, final = 1.43178 0.233022 Force max component initial, final = 1.33365 0.108063 Final line search alpha, max atom move = 1.93079e-07 2.08646e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051347 | 0.051347 | 0.051347 | 0.0 | 86.23 Neigh | 0.0049977 | 0.0049977 | 0.0049977 | 0.0 | 8.39 Comm | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.04 Other | | 0.002162 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19492 ave 19492 max 19492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19492 Ave neighs/atom = 168.034 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12316 -515.27245 -515.27245 -67.757561 117.58192 178.75867 -499.61327 -515.27245 0 12318 -515.27251 -515.27251 106.41931 57.129697 54.351917 207.77632 -515.27251 0 Loop time of 0.0372779 on 1 procs for 2 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 = -515.272446115 -515.272514378 -515.272514378 Force two-norm initial, final = 0.493938 0.29717 Force max component initial, final = 0.395407 0.164464 Final line search alpha, max atom move = 1.03395e-07 1.70048e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03402 | 0.03402 | 0.03402 | 0.0 | 91.26 Neigh | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 2.07 Comm | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.06 Other | | 0.001806 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12318 -515.15753 -515.15753 402.25963 -244.90496 44.289568 1407.3943 -515.15753 0 12332 -515.16546 -515.16546 349.8614 559.19689 145.1005 345.28681 -515.16546 0 Loop time of 0.0761681 on 1 procs for 14 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.157534703 -515.165460806 -515.165460806 Force two-norm initial, final = 1.15408 0.560228 Force max component initial, final = 1.11373 0.442737 Final line search alpha, max atom move = 3.71155e-08 1.64324e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055459 | 0.055459 | 0.055459 | 0.0 | 72.81 Neigh | 0.0041749 | 0.0041749 | 0.0041749 | 0.0 | 5.48 Comm | 0.0135 | 0.0135 | 0.0135 | 0.0 | 17.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.04 Other | | 0.003002 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12332 -515.05464 -515.05464 643.43865 286.36561 143.13593 1500.8144 -515.05464 0 12339 -515.06052 -515.06052 12.24989 60.157242 30.988443 -54.396013 -515.06052 0 Loop time of 0.0548551 on 1 procs for 7 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 = -515.054635106 -515.060519488 -515.060519488 Force two-norm initial, final = 1.29666 0.17976 Force max component initial, final = 1.18784 0.048744 Final line search alpha, max atom move = 3.71878e-07 1.81268e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03541 | 0.03541 | 0.03541 | 0.0 | 64.55 Neigh | 0.016135 | 0.016135 | 0.016135 | 0.0 | 29.41 Comm | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.05 Other | | 0.002268 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12339 -514.96201 -514.96201 314.16871 -97.550045 37.280807 1002.7754 -514.96201 0 12367 -514.97552 -514.97552 216.2895 77.893384 102.37603 468.59908 -514.97552 0 Loop time of 0.141142 on 1 procs for 28 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 = -514.96201003 -514.975516253 -514.975516253 Force two-norm initial, final = 0.858381 0.407004 Force max component initial, final = 0.794012 0.371057 Final line search alpha, max atom move = 3.82924e-08 1.42087e-08 Iterations, force evaluations = 28 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10503 | 0.10503 | 0.10503 | 0.0 | 74.42 Neigh | 0.027731 | 0.027731 | 0.027731 | 0.0 | 19.65 Comm | 0.0027359 | 0.0027359 | 0.0027359 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.04 Other | | 0.005587 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12367 -514.89577 -514.89577 518.66101 54.050334 122.14565 1379.787 -514.89577 0 12397 -514.90462 -514.90462 9.7264412 63.876151 -47.55654 12.859713 -514.90462 0 Loop time of 0.143124 on 1 procs for 30 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.895765296 -514.904616377 -514.904616377 Force two-norm initial, final = 1.13634 0.112508 Force max component initial, final = 1.0928 0.050615 Final line search alpha, max atom move = 8.07015e-07 4.08471e-08 Iterations, force evaluations = 30 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070774 | 0.070774 | 0.070774 | 0.0 | 49.45 Neigh | 0.049329 | 0.049329 | 0.049329 | 0.0 | 34.47 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 12.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.03 Other | | 0.004746 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12397 -514.84508 -514.84508 277.78534 100.28842 -17.328591 750.39618 -514.84508 0 12400 -514.84584 -514.84584 711.16272 143.50222 387.96231 1602.0236 -514.84584 0 12406 -514.84732 -514.84732 20.718242 2.1435008 -38.461305 98.472531 -514.84732 0 Loop time of 0.0696199 on 1 procs for 9 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 = -514.845079934 -514.847316814 -514.847316814 Force two-norm initial, final = 0.649865 0.164453 Force max component initial, final = 0.594578 0.0780289 Final line search alpha, max atom move = 3.85772e-07 3.01014e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044716 | 0.044716 | 0.044716 | 0.0 | 64.23 Neigh | 0.021197 | 0.021197 | 0.021197 | 0.0 | 30.45 Comm | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 1.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.04 Other | | 0.002485 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19536 ave 19536 max 19536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19536 Ave neighs/atom = 168.414 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12406 -514.80776 -514.80776 218.1325 39.804803 -10.964215 625.5569 -514.80776 0 12442 -514.81308 -514.81308 487.7058 399.10294 377.741 686.27346 -514.81308 0 Loop time of 0.166932 on 1 procs for 36 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 = -514.807758943 -514.81308413 -514.81308413 Force two-norm initial, final = 0.522059 0.705245 Force max component initial, final = 0.495781 0.54386 Final line search alpha, max atom move = 1.69862e-08 9.23814e-09 Iterations, force evaluations = 36 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12387 | 0.12387 | 0.12387 | 0.0 | 74.21 Neigh | 0.017838 | 0.017838 | 0.017838 | 0.0 | 10.69 Comm | 0.0032215 | 0.0032215 | 0.0032215 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.05 Other | | 0.02192 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12442 -514.79332 -514.79332 602.89654 427.8314 393.00719 987.85103 -514.79332 0 12460 -514.79333 -514.79333 519.03664 355.87986 322.1467 879.08337 -514.79333 0 Loop time of 0.0945261 on 1 procs for 18 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 = -514.793320447 -514.793327358 -514.793327358 Force two-norm initial, final = 0.91472 0.801219 Force max component initial, final = 0.782919 0.69673 Final line search alpha, max atom move = 0.00717638 0.005 Iterations, force evaluations = 18 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056269 | 0.056269 | 0.056269 | 0.0 | 59.53 Neigh | 0.016537 | 0.016537 | 0.016537 | 0.0 | 17.49 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 19.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.05 Other | | 0.003311 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12460 -514.79143 -514.79143 545.58946 373.737 313.45795 949.57342 -514.79143 0 12478 -514.79839 -514.79839 180.86203 289.48061 -132.35496 385.46044 -514.79839 0 Loop time of 0.090951 on 1 procs for 18 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.791434323 -514.798388604 -514.798388604 Force two-norm initial, final = 0.853433 0.413722 Force max component initial, final = 0.752618 0.305548 Final line search alpha, max atom move = 4.16642e-08 1.27304e-08 Iterations, force evaluations = 18 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05073 | 0.05073 | 0.05073 | 0.0 | 55.78 Neigh | 0.018159 | 0.018159 | 0.018159 | 0.0 | 19.97 Comm | 0.018213 | 0.018213 | 0.018213 | 0.0 | 20.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.04 Other | | 0.003811 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12478 -514.81385 -514.81385 114.29482 295.04726 -166.7542 214.5914 -514.81385 0 12479 -514.81385 -514.81385 114.29482 295.04726 -166.7542 214.5914 -514.81385 0 Loop time of 0.0338578 on 1 procs for 1 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.813849483 -514.813849483 -514.813849483 Force two-norm initial, final = 0.343295 0.343295 Force max component initial, final = 0.233924 0.233924 Final line search alpha, max atom move = 8.1537e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031855 | 0.031855 | 0.031855 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Other | | 0.001501 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12479 -514.84591 -514.84591 -42.398233 281.1588 -218.35984 -189.99366 -514.84591 0 12481 -514.84592 -514.84592 94.368716 -3.7234047 112.52347 174.30608 -514.84592 0 Loop time of 0.038029 on 1 procs for 2 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 = -514.845908443 -514.845917631 -514.845917631 Force two-norm initial, final = 0.377634 0.257674 Force max component initial, final = 0.222913 0.138202 Final line search alpha, max atom move = 9.89765e-08 1.36787e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035203 | 0.035203 | 0.035203 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.002141 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12481 -514.89331 -514.89331 -144.28689 -40.263841 53.619899 -446.21673 -514.89331 0 12484 -514.89352 -514.89352 136.4831 43.447204 -8.1958155 374.19791 -514.89352 0 Loop time of 0.036608 on 1 procs for 3 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 = -514.893306051 -514.893516474 -514.893516474 Force two-norm initial, final = 0.49655 0.4512 Force max component initial, final = 0.353749 0.296686 Final line search alpha, max atom move = 3.21442e-08 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032804 | 0.032804 | 0.032804 | 0.0 | 89.61 Neigh | 0.00155 | 0.00155 | 0.00155 | 0.0 | 4.23 Comm | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Other | | 0.001547 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12484 -514.95416 -514.95416 -158.22511 6.649395 -62.717836 -418.60688 -514.95416 0 12489 -514.96359 -514.96359 334.22807 132.55391 418.16316 451.96714 -514.96359 0 Loop time of 0.0576799 on 1 procs for 5 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 = -514.954158249 -514.963588753 -514.963588753 Force two-norm initial, final = 0.631901 0.533824 Force max component initial, final = 0.331805 0.358181 Final line search alpha, max atom move = 2.25165e-08 8.06497e-09 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052907 | 0.052907 | 0.052907 | 0.0 | 91.73 Neigh | 0.001554 | 0.001554 | 0.001554 | 0.0 | 2.69 Comm | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.08 Other | | 0.002353 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12489 -515.04083 -515.04083 17.954217 182.11135 379.64381 -507.89251 -515.04083 0 12500 -515.04987 -515.04987 54.868865 269.12916 426.12563 -530.64819 -515.04987 0 12513 -515.05438 -515.05438 54.615176 31.879556 99.83964 32.126332 -515.05438 0 Loop time of 0.117195 on 1 procs for 24 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 = -515.040828448 -515.054380726 -515.054380726 Force two-norm initial, final = 0.645259 0.125501 Force max component initial, final = 0.402394 0.0790738 Final line search alpha, max atom move = 4.77637e-07 3.77686e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082188 | 0.082188 | 0.082188 | 0.0 | 70.13 Neigh | 0.027969 | 0.027969 | 0.027969 | 0.0 | 23.87 Comm | 0.0022557 | 0.0022557 | 0.0022557 | 0.0 | 1.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.05 Other | | 0.004694 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12513 -515.14781 -515.14781 -253.24555 224.81111 80.02251 -1064.5703 -515.14781 0 12515 -515.14822 -515.14822 248.53867 288.53427 250.15017 206.93157 -515.14822 0 Loop time of 0.0530782 on 1 procs for 2 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 = -515.147813323 -515.14822198 -515.14822198 Force two-norm initial, final = 0.925274 0.476478 Force max component initial, final = 0.843167 0.22844 Final line search alpha, max atom move = 3.5238e-08 8.04975e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036275 | 0.036275 | 0.036275 | 0.0 | 68.34 Neigh | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 2.27 Comm | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.04 Other | | 0.01488 | | | 28.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12515 -515.24149 -515.24149 -48.317837 524.02207 240.46495 -909.44054 -515.24149 0 12525 -515.25854 -515.25854 161.01359 151.5413 47.563587 283.93589 -515.25854 0 Loop time of 0.0508521 on 1 procs for 10 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 = -515.241492768 -515.25854071 -515.25854071 Force two-norm initial, final = 1.04748 0.314999 Force max component initial, final = 0.720089 0.224845 Final line search alpha, max atom move = 7.33209e-08 1.64859e-08 Iterations, force evaluations = 10 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045677 | 0.045677 | 0.045677 | 0.0 | 89.82 Neigh | 0.0023549 | 0.0023549 | 0.0023549 | 0.0 | 4.63 Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Other | | 0.001979 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12525 -515.36289 -515.36289 -190.28611 378.55153 42.242691 -991.65254 -515.36289 0 12528 -515.36318 -515.36318 217.66796 199.21195 158.08608 295.70584 -515.36318 0 Loop time of 0.0551898 on 1 procs for 3 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 = -515.36289292 -515.363183678 -515.363183678 Force two-norm initial, final = 0.92589 0.494082 Force max component initial, final = 0.784867 0.23409 Final line search alpha, max atom move = 4.07396e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036784 | 0.036784 | 0.036784 | 0.0 | 66.65 Neigh | 0.002449 | 0.002449 | 0.002449 | 0.0 | 4.44 Comm | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.05 Other | | 0.01494 | | | 27.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12528 -515.4591 -515.4591 -148.94573 332.55448 156.13679 -935.52847 -515.4591 0 12549 -515.49298 -515.49298 109.44942 199.16058 69.795452 59.392241 -515.49298 0 Loop time of 0.082242 on 1 procs for 21 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 = -515.459104209 -515.492980737 -515.492980737 Force two-norm initial, final = 1.03901 0.243961 Force max component initial, final = 0.740269 0.157487 Final line search alpha, max atom move = 1.16168e-07 1.8295e-08 Iterations, force evaluations = 21 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058506 | 0.058506 | 0.058506 | 0.0 | 71.14 Neigh | 0.0069211 | 0.0069211 | 0.0069211 | 0.0 | 8.42 Comm | 0.001462 | 0.001462 | 0.001462 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.05 Other | | 0.01531 | | | 18.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12549 -515.60151 -515.60151 -334.73959 250.01934 80.800655 -1335.0387 -515.60151 0 12551 -515.60184 -515.60184 310.12081 382.23887 330.5821 217.54144 -515.60184 0 Loop time of 0.065738 on 1 procs for 2 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.60151479 -515.601838475 -515.601838475 Force two-norm initial, final = 1.13931 0.573624 Force max component initial, final = 1.05578 0.302141 Final line search alpha, max atom move = 2.74864e-08 8.30479e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045824 | 0.045824 | 0.045824 | 0.0 | 69.71 Neigh | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 1.70 Comm | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.04 Other | | 0.018 | | | 27.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12551 -515.69347 -515.69347 -95.694771 340.36808 365.14662 -992.59901 -515.69347 0 12564 -515.7175 -515.7175 188.77545 308.91198 182.25677 75.157597 -515.7175 0 Loop time of 0.0556219 on 1 procs for 13 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 = -515.693469446 -515.717500199 -515.717500199 Force two-norm initial, final = 1.08785 0.40016 Force max component initial, final = 0.784674 0.244059 Final line search alpha, max atom move = 7.09438e-08 1.73145e-08 Iterations, force evaluations = 13 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050454 | 0.050454 | 0.050454 | 0.0 | 90.71 Neigh | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 2.84 Comm | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.05 Other | | 0.002584 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12564 -515.80635 -515.80635 -174.8498 221.15009 273.80588 -1019.5054 -515.80635 0 12566 -515.80661 -515.80661 218.54076 189.62167 192.8897 273.1109 -515.80661 0 Loop time of 0.0371659 on 1 procs for 2 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.806346043 -515.806613371 -515.806613371 Force two-norm initial, final = 0.924838 0.468521 Force max component initial, final = 0.805553 0.215842 Final line search alpha, max atom move = 4.66381e-08 1.00665e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033737 | 0.033737 | 0.033737 | 0.0 | 90.77 Neigh | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 2.63 Comm | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.001784 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4186 ave 4186 max 4186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12566 -515.86696 -515.86696 -48.457115 11.30736 321.75152 -478.43023 -515.86696 0 12572 -515.87448 -515.87448 303.62234 446.80895 163.46298 300.59507 -515.87448 0 Loop time of 0.0355959 on 1 procs for 6 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 = -515.866963542 -515.87447759 -515.87447759 Force two-norm initial, final = 0.667262 0.487537 Force max component initial, final = 0.377941 0.352909 Final line search alpha, max atom move = 2.70232e-08 9.53674e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03213 | 0.03213 | 0.03213 | 0.0 | 90.26 Neigh | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 2.20 Comm | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.001941 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12572 -515.90685 -515.90685 130.48439 166.13512 332.66055 -107.3425 -515.90685 0 12573 -515.90685 -515.90685 130.48439 166.13512 332.66055 -107.3425 -515.90685 0 Loop time of 0.052474 on 1 procs for 1 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 = -515.906854888 -515.906854888 -515.906854888 Force two-norm initial, final = 0.390139 0.390139 Force max component initial, final = 0.262722 0.262722 Final line search alpha, max atom move = 7.25996e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033857 | 0.033857 | 0.033857 | 0.0 | 64.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.09 Other | | 0.018 | | | 34.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12573 -515.90807 -515.90807 57.827585 -196.70544 529.40685 -159.21866 -515.90807 0 12582 -515.91563 -515.91563 309.77962 395.71237 300.69349 232.933 -515.91563 0 Loop time of 0.0605602 on 1 procs for 9 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.908071742 -515.915626113 -515.915626113 Force two-norm initial, final = 0.525035 0.513165 Force max component initial, final = 0.418104 0.312513 Final line search alpha, max atom move = 3.05163e-08 9.53674e-09 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054501 | 0.054501 | 0.054501 | 0.0 | 89.99 Neigh | 0.002327 | 0.002327 | 0.002327 | 0.0 | 3.84 Comm | 0.001086 | 0.001086 | 0.001086 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.06 Other | | 0.002612 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12582 -515.88677 -515.88677 343.90779 -47.012541 555.20947 523.52646 -515.88677 0 12583 -515.88677 -515.88677 343.90779 -47.012541 555.20947 523.52646 -515.88677 0 Loop time of 0.0347261 on 1 procs for 1 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 = -515.886768113 -515.886768113 -515.886768113 Force two-norm initial, final = 0.686022 0.686022 Force max component initial, final = 0.438385 0.438385 Final line search alpha, max atom move = 2.17543e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031552 | 0.031552 | 0.031552 | 0.0 | 90.86 Neigh | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 3.30 Comm | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.06 Other | | 0.001437 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12583 -515.83364 -515.83364 481.94902 -491.14569 854.67198 1082.3208 -515.83364 0 12599 -515.84342 -515.84342 127.96288 192.08294 451.02602 -259.22031 -515.84342 0 Loop time of 0.0886269 on 1 procs for 16 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.833641519 -515.84341527 -515.84341527 Force two-norm initial, final = 1.23763 0.459375 Force max component initial, final = 0.854584 0.356147 Final line search alpha, max atom move = 5.37943e-08 1.91587e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079869 | 0.079869 | 0.079869 | 0.0 | 90.12 Neigh | 0.0046856 | 0.0046856 | 0.0046856 | 0.0 | 5.29 Comm | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.04 Other | | 0.002791 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12599 -515.77944 -515.77944 352.30703 -152.33461 756.76311 452.49259 -515.77944 0 12600 -515.77944 -515.77944 -226.27941 -417.12855 -64.606693 -197.10298 -515.77944 0 12616 -515.78029 -515.78029 106.61513 -69.106823 -47.145182 436.09741 -515.78029 0 Loop time of 0.120892 on 1 procs for 17 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 = -515.779438494 -515.780289853 -515.780289853 Force two-norm initial, final = 0.723974 0.368535 Force max component initial, final = 0.597667 0.344481 Final line search alpha, max atom move = 5.53687e-08 1.90735e-08 Iterations, force evaluations = 17 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073606 | 0.073606 | 0.073606 | 0.0 | 60.89 Neigh | 0.023716 | 0.023716 | 0.023716 | 0.0 | 19.62 Comm | 0.0022378 | 0.0022378 | 0.0022378 | 0.0 | 1.85 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.05 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.04 Other | | 0.02122 | | | 17.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12616 -515.71061 -515.71061 396.6121 -321.7575 264.90067 1246.6931 -515.71061 0 12637 -515.71577 -515.71577 54.064137 -22.572524 -122.08265 306.84758 -515.71577 0 Loop time of 0.114377 on 1 procs for 21 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 = -515.710606845 -515.715768132 -515.715768132 Force two-norm initial, final = 1.07364 0.268376 Force max component initial, final = 0.984738 0.242358 Final line search alpha, max atom move = 1.40144e-07 3.3965e-08 Iterations, force evaluations = 21 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069802 | 0.069802 | 0.069802 | 0.0 | 61.03 Neigh | 0.013094 | 0.013094 | 0.013094 | 0.0 | 11.45 Comm | 0.002296 | 0.002296 | 0.002296 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.04 Other | | 0.02913 | | | 25.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12637 -515.65157 -515.65157 371.25762 -158.29921 153.24608 1118.826 -515.65157 0 12645 -515.65316 -515.65316 9.45467 14.265621 29.632625 -15.534235 -515.65316 0 Loop time of 0.066354 on 1 procs for 8 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 = -515.651571128 -515.653157712 -515.653157712 Force two-norm initial, final = 0.925009 0.10195 Force max component initial, final = 0.883956 0.0264367 Final line search alpha, max atom move = 6.27065e-07 1.65776e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057841 | 0.057841 | 0.057841 | 0.0 | 87.17 Neigh | 0.0037618 | 0.0037618 | 0.0037618 | 0.0 | 5.67 Comm | 0.00126 | 0.00126 | 0.00126 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.06 Other | | 0.003454 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12645 -515.59885 -515.59885 306.3867 -61.593825 252.29381 728.46011 -515.59885 0 12649 -515.59886 -515.59886 239.27768 -93.101824 193.58529 617.34958 -515.59886 0 Loop time of 0.060564 on 1 procs for 4 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.598853343 -515.59886358 -515.59886358 Force two-norm initial, final = 0.634906 0.544433 Force max component initial, final = 0.57568 0.487876 Final line search alpha, max atom move = 3.9095e-08 1.90735e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052954 | 0.052954 | 0.052954 | 0.0 | 87.44 Neigh | 0.0040166 | 0.0040166 | 0.0040166 | 0.0 | 6.63 Comm | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Other | | 0.002495 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12649 -515.55523 -515.55523 482.55772 -160.00129 360.6129 1247.0615 -515.55523 0 12650 -515.55523 -515.55523 482.55772 -160.00129 360.6129 1247.0615 -515.55523 0 Loop time of 0.0368431 on 1 procs for 1 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 = -515.555231301 -515.555231301 -515.555231301 Force two-norm initial, final = 1.07532 1.07532 Force max component initial, final = 0.985551 0.985551 Final line search alpha, max atom move = 9.67656e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033836 | 0.033836 | 0.033836 | 0.0 | 91.84 Neigh | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 2.03 Comm | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Other | | 0.001639 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12650 -515.52455 -515.52455 661.36458 -213.65786 467.10449 1730.6471 -515.52455 0 12653 -515.52497 -515.52497 118.75422 259.79145 202.48374 -106.01253 -515.52497 0 Loop time of 0.0585299 on 1 procs for 3 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.524553428 -515.524967896 -515.524967896 Force two-norm initial, final = 1.47824 0.467796 Force max component initial, final = 1.36773 0.205447 Final line search alpha, max atom move = 4.04772e-08 8.31593e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053058 | 0.053058 | 0.053058 | 0.0 | 90.65 Neigh | 0.002336 | 0.002336 | 0.002336 | 0.0 | 3.99 Comm | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.03 Other | | 0.002243 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12653 -515.50885 -515.50885 233.97897 241.29888 247.91046 212.72756 -515.50885 0 12654 -515.50885 -515.50885 233.97897 241.29888 247.91046 212.72756 -515.50885 0 Loop time of 0.0380812 on 1 procs for 1 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 = -515.508846185 -515.508846185 -515.508846185 Force two-norm initial, final = 0.532612 0.532612 Force max component initial, final = 0.195985 0.195985 Final line search alpha, max atom move = 2.43303e-08 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034218 | 0.034218 | 0.034218 | 0.0 | 89.85 Neigh | 0.001188 | 0.001188 | 0.001188 | 0.0 | 3.12 Comm | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.06 Other | | 0.001953 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12654 -515.50768 -515.50768 287.845 270.15048 234.05977 359.32473 -515.50768 0 12655 -515.50768 -515.50768 287.845 270.15048 234.05977 359.32473 -515.50768 0 Loop time of 0.0335059 on 1 procs for 1 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 = -515.507680533 -515.507680533 -515.507680533 Force two-norm initial, final = 0.58363 0.58363 Force max component initial, final = 0.284063 0.284063 Final line search alpha, max atom move = 3.35726e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030066 | 0.030066 | 0.030066 | 0.0 | 89.73 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 2.28 Comm | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.001983 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12655 -515.52158 -515.52158 274.44675 337.24716 158.46239 327.6307 -515.52158 0 12656 -515.52158 -515.52158 274.44675 337.24716 158.46239 327.6307 -515.52158 0 Loop time of 0.0316348 on 1 procs for 1 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 = -515.52158238 -515.52158238 -515.52158238 Force two-norm initial, final = 0.545819 0.545819 Force max component initial, final = 0.26661 0.26661 Final line search alpha, max atom move = 3.57705e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028103 | 0.028103 | 0.028103 | 0.0 | 88.84 Neigh | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 3.80 Comm | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.06 Other | | 0.001695 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12656 -515.54991 -515.54991 189.43441 421.169 21.479032 125.65519 -515.54991 0 12657 -515.54991 -515.54991 189.43441 421.169 21.479032 125.65519 -515.54991 0 Loop time of 0.0354569 on 1 procs for 1 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 = -515.549908588 -515.549908588 -515.549908588 Force two-norm initial, final = 0.459959 0.459959 Force max component initial, final = 0.332954 0.332954 Final line search alpha, max atom move = 5.72857e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033047 | 0.033047 | 0.033047 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Other | | 0.001816 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12657 -515.59109 -515.59109 36.443078 514.92373 -173.74363 -231.85087 -515.59109 0 12663 -515.59463 -515.59463 138.50431 223.36655 648.29898 -456.15262 -515.59463 0 Loop time of 0.0495911 on 1 procs for 6 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 = -515.591089213 -515.594627428 -515.594627428 Force two-norm initial, final = 0.516011 0.667072 Force max component initial, final = 0.407071 0.512721 Final line search alpha, max atom move = 1.86003e-08 9.53674e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045836 | 0.045836 | 0.045836 | 0.0 | 92.43 Neigh | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 1.58 Comm | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.06 Other | | 0.002155 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12663 -515.6438 -515.6438 -50.274982 337.66357 420.36727 -908.85579 -515.6438 0 12665 -515.64393 -515.64393 48.302404 23.789865 37.27258 83.844768 -515.64393 0 Loop time of 0.036114 on 1 procs for 2 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 = -515.643795374 -515.643926077 -515.643926077 Force two-norm initial, final = 0.857067 0.204481 Force max component initial, final = 0.718516 0.0663067 Final line search alpha, max atom move = 2.03925e-07 1.35216e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016444 | 0.016444 | 0.016444 | 0.0 | 45.53 Neigh | 0.001137 | 0.001137 | 0.001137 | 0.0 | 3.15 Comm | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.05 Other | | 0.01788 | | | 49.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12665 -515.69808 -515.69808 -143.99496 203.79938 -212.3994 -423.38486 -515.69808 0 12667 -515.69831 -515.69831 261.36503 204.33171 234.09011 345.67326 -515.69831 0 Loop time of 0.052834 on 1 procs for 2 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.698077631 -515.698308482 -515.698308482 Force two-norm initial, final = 0.521104 0.488902 Force max component initial, final = 0.334695 0.273261 Final line search alpha, max atom move = 3.19572e-08 8.73266e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033397 | 0.033397 | 0.033397 | 0.0 | 63.21 Neigh | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 1.48 Comm | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.01798 | | | 34.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12667 -515.75108 -515.75108 95.903143 460.04866 -14.180372 -158.15885 -515.75108 0 12668 -515.75108 -515.75108 95.903143 460.04866 -14.180372 -158.15885 -515.75108 0 Loop time of 0.0339191 on 1 procs for 1 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 = -515.751075222 -515.751075222 -515.751075222 Force two-norm initial, final = 0.603603 0.603603 Force max component initial, final = 0.363594 0.363594 Final line search alpha, max atom move = 2.62291e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031816 | 0.031816 | 0.031816 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.001566 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12668 -515.79513 -515.79513 -18.518677 771.81871 -239.03367 -588.34107 -515.79513 0 12675 -515.8076 -515.8076 218.53269 284.81615 175.45298 195.32895 -515.8076 0 Loop time of 0.053741 on 1 procs for 7 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.795126516 -515.807604153 -515.807604153 Force two-norm initial, final = 0.981562 0.348918 Force max component initial, final = 0.609997 0.224976 Final line search alpha, max atom move = 8.74671e-08 1.9678e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049688 | 0.049688 | 0.049688 | 0.0 | 92.46 Neigh | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 2.11 Comm | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.04 Other | | 0.002132 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 12675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12675 -515.83922 -515.83922 164.40543 673.02565 -49.403625 -130.40574 -515.83922 0 12676 -515.83922 -515.83922 164.40543 673.02565 -49.403625 -130.40574 -515.83922 0 Loop time of 0.0525861 on 1 procs for 1 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 = -515.839217809 -515.839217809 -515.839217809 Force two-norm initial, final = 0.578046 0.578046 Force max component initial, final = 0.53177 0.53177 Final line search alpha, max atom move = 3.58679e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037457 | 0.037457 | 0.037457 | 0.0 | 71.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012875 | 0.012875 | 0.012875 | 0.0 | 24.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.00223 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12676 -515.84723 -515.84723 174.19441 1023.17 -244.54957 -256.03717 -515.84723 0 12679 -515.84732 -515.84732 185.34616 201.77044 162.17594 192.0921 -515.84732 0 Loop time of 0.0360591 on 1 procs for 3 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.847225846 -515.847319685 -515.847319685 Force two-norm initial, final = 0.881281 0.331319 Force max component initial, final = 0.808426 0.159357 Final line search alpha, max atom move = 7.80166e-08 1.24325e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033676 | 0.033676 | 0.033676 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.05 Other | | 0.001787 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12679 -515.82789 -515.82789 257.21811 471.65469 -10.473141 310.47277 -515.82789 0 12680 -515.82789 -515.82789 257.21811 471.65469 -10.473141 310.47277 -515.82789 0 Loop time of 0.0358212 on 1 procs for 1 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 = -515.827887345 -515.827887345 -515.827887345 Force two-norm initial, final = 0.485698 0.485698 Force max component initial, final = 0.372658 0.372658 Final line search alpha, max atom move = 5.11822e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033304 | 0.033304 | 0.033304 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.06 Other | | 0.001907 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12680 -515.77907 -515.77907 395.42577 636.26812 -158.41511 708.42431 -515.77907 0 12684 -515.77908 -515.77908 356.60182 589.17378 -175.36805 655.99974 -515.77908 0 Loop time of 0.0564919 on 1 procs for 4 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 = -515.779068212 -515.779082367 -515.779082367 Force two-norm initial, final = 0.790476 0.740037 Force max component initial, final = 0.559732 0.518315 Final line search alpha, max atom move = 1.83995e-08 9.53674e-09 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033477 | 0.033477 | 0.033477 | 0.0 | 59.26 Neigh | 0.0037487 | 0.0037487 | 0.0037487 | 0.0 | 6.64 Comm | 0.017079 | 0.017079 | 0.017079 | 0.0 | 30.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Other | | 0.002168 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12684 -515.70107 -515.70107 575.93104 653.60336 -288.2963 1362.4861 -515.70107 0 12685 -515.70107 -515.70107 575.93104 653.60336 -288.2963 1362.4861 -515.70107 0 Loop time of 0.0177379 on 1 procs for 1 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.701069215 -515.701069215 -515.701069215 Force two-norm initial, final = 1.27117 1.27117 Force max component initial, final = 1.07653 1.07653 Final line search alpha, max atom move = 4.42937e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014957 | 0.014957 | 0.014957 | 0.0 | 84.32 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 4.24 Comm | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001483 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12685 -515.59582 -515.59582 887.9055 633.5146 -359.51245 2389.7143 -515.59582 0 12693 -515.60796 -515.60796 189.59186 5.8143845 207.83076 355.13044 -515.60796 0 Loop time of 0.026165 on 1 procs for 8 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 = -515.595815334 -515.607961675 -515.607961675 Force two-norm initial, final = 2.08347 0.349841 Force max component initial, final = 1.88817 0.280547 Final line search alpha, max atom move = 6.26359e-08 1.75723e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020149 | 0.020149 | 0.020149 | 0.0 | 77.01 Neigh | 0.003037 | 0.003037 | 0.003037 | 0.0 | 11.61 Comm | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002055 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12693 -515.49288 -515.49288 542.26827 -86.014162 176.48553 1536.3334 -515.49288 0 12700 -515.49877 -515.49877 -20.714334 -145.58424 -116.05159 199.49283 -515.49877 0 12704 -515.50031 -515.50031 52.741149 319.07468 201.08012 -361.93135 -515.50031 0 Loop time of 0.040988 on 1 procs for 11 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 = -515.492879156 -515.500309256 -515.500309256 Force two-norm initial, final = 1.28185 0.434406 Force max component initial, final = 1.21448 0.286022 Final line search alpha, max atom move = 3.33427e-08 9.53674e-09 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027077 | 0.027077 | 0.027077 | 0.0 | 66.06 Neigh | 0.0092235 | 0.0092235 | 0.0092235 | 0.0 | 22.50 Comm | 0.001605 | 0.001605 | 0.001605 | 0.0 | 3.92 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.10 Other | | 0.003017 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12704 -515.37758 -515.37758 423.92831 144.95063 193.5575 933.27679 -515.37758 0 12705 -515.37758 -515.37758 423.92831 144.95063 193.5575 933.27679 -515.37758 0 Loop time of 0.021699 on 1 procs for 1 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.377577764 -515.377577764 -515.377577764 Force two-norm initial, final = 0.908397 0.908397 Force max component initial, final = 0.738054 0.738054 Final line search alpha, max atom move = 1.29215e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018213 | 0.018213 | 0.018213 | 0.0 | 83.94 Neigh | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 3.98 Comm | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001937 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12705 -515.24218 -515.24218 809.87654 -133.22926 186.73218 2376.1267 -515.24218 0 12722 -515.27317 -515.27317 58.408018 152.77891 -80.462382 102.90753 -515.27317 0 Loop time of 0.035985 on 1 procs for 17 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 = -515.242176652 -515.273171346 -515.273171346 Force two-norm initial, final = 2.09596 0.245186 Force max component initial, final = 1.87909 0.120928 Final line search alpha, max atom move = 1.49516e-07 1.80806e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025742 | 0.025742 | 0.025742 | 0.0 | 71.53 Neigh | 0.0063848 | 0.0063848 | 0.0063848 | 0.0 | 17.74 Comm | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.08 Other | | 0.002527 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12722 -515.31032 -515.31032 -73.891533 127.28024 24.640662 -373.59551 -515.31032 0 12724 -515.31042 -515.31042 142.11146 77.554638 86.361496 262.41826 -515.31042 0 Loop time of 0.0209441 on 1 procs for 2 steps with 116 atoms 114.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.31031554 -515.31042101 -515.31042101 Force two-norm initial, final = 0.394843 0.328643 Force max component initial, final = 0.295639 0.207678 Final line search alpha, max atom move = 7.39308e-08 1.53538e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017685 | 0.017685 | 0.017685 | 0.0 | 84.44 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 3.83 Comm | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.12 Other | | 0.001812 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12724 -515.19882 -515.19882 435.4272 -217.98159 85.797975 1438.4652 -515.19882 0 12748 -515.20714 -515.20714 45.430519 87.439952 20.929739 27.921867 -515.20714 0 Loop time of 0.0476561 on 1 procs for 24 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 = -515.198821589 -515.207138969 -515.207138969 Force two-norm initial, final = 1.17811 0.130856 Force max component initial, final = 1.13816 0.0692226 Final line search alpha, max atom move = 6.74708e-07 4.6705e-08 Iterations, force evaluations = 24 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035827 | 0.035827 | 0.035827 | 0.0 | 75.18 Neigh | 0.0064318 | 0.0064318 | 0.0064318 | 0.0 | 13.50 Comm | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.07 Other | | 0.00374 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12748 -515.09984 -515.09984 328.72731 -185.76829 17.719944 1154.2303 -515.09984 0 12765 -515.10681 -515.10681 65.060046 74.644804 64.798971 55.736362 -515.10681 0 Loop time of 0.051939 on 1 procs for 17 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 = -515.099838444 -515.106810012 -515.106810012 Force two-norm initial, final = 1.00503 0.15446 Force max component initial, final = 0.913575 0.0591042 Final line search alpha, max atom move = 3.2271e-07 1.90735e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036512 | 0.036512 | 0.036512 | 0.0 | 70.30 Neigh | 0.0093651 | 0.0093651 | 0.0093651 | 0.0 | 18.03 Comm | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.08 Other | | 0.004118 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12765 -515.01264 -515.01264 350.43162 -83.804819 61.279305 1073.8204 -515.01264 0 12797 -515.02302 -515.02302 70.842946 111.04327 19.35676 82.128802 -515.02302 0 Loop time of 0.0676429 on 1 procs for 32 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 = -515.012642783 -515.023016643 -515.023016643 Force two-norm initial, final = 0.893265 0.155032 Force max component initial, final = 0.850168 0.0879558 Final line search alpha, max atom move = 5.02129e-07 4.41652e-08 Iterations, force evaluations = 32 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047832 | 0.047832 | 0.047832 | 0.0 | 70.71 Neigh | 0.012041 | 0.012041 | 0.012041 | 0.0 | 17.80 Comm | 0.0024943 | 0.0024943 | 0.0024943 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.09 Other | | 0.005213 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12797 -514.94898 -514.94898 347.50157 84.568869 20.375488 937.56037 -514.94898 0 12800 -514.94932 -514.94932 566.9049 285.83932 353.03008 1061.8453 -514.94932 0 12819 -514.95131 -514.95131 33.280435 -6.6198603 114.27256 -7.8113962 -514.95131 0 Loop time of 0.100732 on 1 procs for 22 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 = -514.948975668 -514.951305472 -514.951305472 Force two-norm initial, final = 0.772115 0.101321 Force max component initial, final = 0.742591 0.09054 Final line search alpha, max atom move = 6.95073e-07 6.29319e-08 Iterations, force evaluations = 22 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05189 | 0.05189 | 0.05189 | 0.0 | 51.51 Neigh | 0.02629 | 0.02629 | 0.02629 | 0.0 | 26.10 Comm | 0.0019343 | 0.0019343 | 0.0019343 | 0.0 | 1.92 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.04 Other | | 0.02055 | | | 20.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12819 -514.89437 -514.89437 274.13812 8.2551934 118.56238 695.59679 -514.89437 0 12856 -514.89439 -514.89439 200.6066 -31.169963 67.134057 565.85571 -514.89439 0 Loop time of 0.214612 on 1 procs for 37 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 = -514.894365612 -514.894387705 -514.894387705 Force two-norm initial, final = 0.597581 0.498884 Force max component initial, final = 0.551088 0.448303 Final line search alpha, max atom move = 0.0111532 0.005 Iterations, force evaluations = 37 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12461 | 0.12461 | 0.12461 | 0.0 | 58.06 Neigh | 0.07765 | 0.07765 | 0.07765 | 0.0 | 36.18 Comm | 0.0048614 | 0.0048614 | 0.0048614 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04 Other | | 0.007397 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 74 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12856 -514.85432 -514.85432 382.44806 -17.1926 70.882004 1093.6548 -514.85432 0 12857 -514.85432 -514.85432 382.44806 -17.1926 70.882004 1093.6548 -514.85432 0 Loop time of 0.03497 on 1 procs for 1 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.854319996 -514.854319996 -514.854319996 Force two-norm initial, final = 0.933868 0.933868 Force max component initial, final = 0.866487 0.866487 Final line search alpha, max atom move = 1.10062e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031662 | 0.031662 | 0.031662 | 0.0 | 90.54 Neigh | 0.001225 | 0.001225 | 0.001225 | 0.0 | 3.50 Comm | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Other | | 0.001464 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12857 -514.83287 -514.83287 490.29596 -5.4288275 69.975141 1406.3416 -514.83287 0 12863 -514.83826 -514.83826 54.940223 184.79435 -154.27939 134.30571 -514.83826 0 Loop time of 0.0282509 on 1 procs for 6 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 = -514.832872941 -514.838263019 -514.838263019 Force two-norm initial, final = 1.19076 0.281336 Force max component initial, final = 1.11422 0.146482 Final line search alpha, max atom move = 1.20825e-07 1.76987e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023345 | 0.023345 | 0.023345 | 0.0 | 82.64 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 5.66 Comm | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.12 Other | | 0.00241 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12863 -514.83656 -514.83656 83.943418 201.5364 -163.19899 213.49284 -514.83656 0 12866 -514.83658 -514.83658 31.35548 122.94604 -149.69242 120.81282 -514.83658 0 Loop time of 0.021914 on 1 procs for 3 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.836561432 -514.836576243 -514.836576243 Force two-norm initial, final = 0.320794 0.254284 Force max component initial, final = 0.169215 0.118653 Final line search alpha, max atom move = 1.6075e-07 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017624 | 0.017624 | 0.017624 | 0.0 | 80.42 Neigh | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 8.75 Comm | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.12 Other | | 0.001626 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12866 -514.85264 -514.85264 -18.928991 140.89747 -169.68693 -27.997508 -514.85264 0 12867 -514.85264 -514.85264 -18.928991 140.89747 -169.68693 -27.997508 -514.85264 0 Loop time of 0.0250089 on 1 procs for 1 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.852639873 -514.852639873 -514.852639873 Force two-norm initial, final = 0.267097 0.267097 Force max component initial, final = 0.134499 0.134499 Final line search alpha, max atom move = 1.41812e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021792 | 0.021792 | 0.021792 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002429 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12867 -514.88595 -514.88595 -147.81246 152.0944 -195.96417 -399.5676 -514.88595 0 12893 -514.88921 -514.88921 22.706225 39.784582 4.948485 23.385607 -514.88921 0 Loop time of 0.0555961 on 1 procs for 26 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.885948543 -514.889210201 -514.889210201 Force two-norm initial, final = 0.461269 0.0692371 Force max component initial, final = 0.316708 0.0315286 Final line search alpha, max atom move = 2.41983e-06 7.62939e-08 Iterations, force evaluations = 26 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042754 | 0.042754 | 0.042754 | 0.0 | 76.90 Neigh | 0.0065842 | 0.0065842 | 0.0065842 | 0.0 | 11.84 Comm | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.10 Other | | 0.004421 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12893 -514.93969 -514.93969 -186.43419 38.795718 -22.256416 -575.84188 -514.93969 0 12895 -514.93977 -514.93977 129.38932 179.43257 157.71053 51.024855 -514.93977 0 Loop time of 0.0173261 on 1 procs for 2 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 = -514.939688656 -514.939767078 -514.939767078 Force two-norm initial, final = 0.482574 0.246567 Force max component initial, final = 0.456378 0.14218 Final line search alpha, max atom move = 1.27773e-07 1.81667e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014709 | 0.014709 | 0.014709 | 0.0 | 84.90 Neigh | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 4.57 Comm | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001297 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12895 -515.00414 -515.00414 -135.06308 185.78482 134.04758 -725.02165 -515.00414 0 12897 -515.0044 -515.0044 196.86729 140.93503 138.87369 310.79316 -515.0044 0 Loop time of 0.049293 on 1 procs for 2 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 = -515.004144799 -515.004403964 -515.004403964 Force two-norm initial, final = 0.698752 0.456973 Force max component initial, final = 0.574504 0.246309 Final line search alpha, max atom move = 5.56782e-08 1.3714e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032989 | 0.032989 | 0.032989 | 0.0 | 66.92 Neigh | 0.013497 | 0.013497 | 0.013497 | 0.0 | 27.38 Comm | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.04 Other | | 0.002065 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12897 -515.07878 -515.07878 -88.030356 201.26257 120.36184 -585.71548 -515.07878 0 12900 -515.08462 -515.08462 1895.4446 2362.3654 2565.4181 758.55033 -515.08462 0 12905 -515.09094 -515.09094 148.09474 184.79329 187.73331 71.757613 -515.09094 0 Loop time of 0.0802689 on 1 procs for 8 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 = -515.078776755 -515.090938495 -515.090938495 Force two-norm initial, final = 0.768198 0.298126 Force max component initial, final = 0.464027 0.148691 Final line search alpha, max atom move = 1.28817e-07 1.91539e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070711 | 0.070711 | 0.070711 | 0.0 | 88.09 Neigh | 0.0059323 | 0.0059323 | 0.0059323 | 0.0 | 7.39 Comm | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 1.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.03 Other | | 0.002427 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12905 -515.17977 -515.17977 -137.42358 373.59019 178.60062 -964.46155 -515.17977 0 12907 -515.18016 -515.18016 173.78583 136.70757 113.68834 270.96157 -515.18016 0 Loop time of 0.035007 on 1 procs for 2 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 = -515.179765739 -515.180159049 -515.180159049 Force two-norm initial, final = 0.906777 0.443829 Force max component initial, final = 0.763824 0.214647 Final line search alpha, max atom move = 5.45578e-08 1.17107e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031514 | 0.031514 | 0.031514 | 0.0 | 90.02 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 2.29 Comm | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.001997 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12907 -515.26842 -515.26842 -104.52621 361.20725 107.04893 -781.83481 -515.26842 0 12915 -515.28618 -515.28618 330.74095 210.43737 415.8911 365.89438 -515.28618 0 Loop time of 0.0530171 on 1 procs for 8 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.268417001 -515.286176057 -515.286176057 Force two-norm initial, final = 0.914087 0.547473 Force max component initial, final = 0.619074 0.329209 Final line search alpha, max atom move = 2.01818e-08 6.64401e-09 Iterations, force evaluations = 8 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04954 | 0.04954 | 0.04954 | 0.0 | 93.44 Neigh | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 1.46 Comm | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.06 Other | | 0.001957 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12915 -515.38132 -515.38132 4.5006064 415.25186 402.17787 -803.92791 -515.38132 0 12926 -515.40142 -515.40142 125.03315 66.296296 45.901731 262.90143 -515.40142 0 Loop time of 0.0870039 on 1 procs for 11 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 = -515.381319057 -515.401421245 -515.401421245 Force two-norm initial, final = 0.906153 0.297412 Force max component initial, final = 0.636264 0.208118 Final line search alpha, max atom move = 7.05112e-08 1.46746e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060646 | 0.060646 | 0.060646 | 0.0 | 69.70 Neigh | 0.021234 | 0.021234 | 0.021234 | 0.0 | 24.41 Comm | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.05 Other | | 0.003633 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12926 -515.49921 -515.49921 -250.14697 195.47855 33.222492 -979.14194 -515.49921 0 12936 -515.50882 -515.50882 296.85853 404.8048 405.35656 80.414212 -515.50882 0 Loop time of 0.065901 on 1 procs for 10 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 = -515.499209637 -515.508820731 -515.508820731 Force two-norm initial, final = 0.919687 0.529604 Force max component initial, final = 0.774683 0.320607 Final line search alpha, max atom move = 3.51235e-08 1.12608e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052926 | 0.052926 | 0.052926 | 0.0 | 80.31 Neigh | 0.0083251 | 0.0083251 | 0.0083251 | 0.0 | 12.63 Comm | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.07 Other | | 0.003094 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12936 -515.60475 -515.60475 -104.64783 448.19543 402.47316 -1164.6121 -515.60475 0 12938 -515.60496 -515.60496 124.01888 75.012222 66.732763 230.31166 -515.60496 0 Loop time of 0.0394151 on 1 procs for 2 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 = -515.604750655 -515.604963898 -515.604963898 Force two-norm initial, final = 1.10251 0.425236 Force max component initial, final = 0.920995 0.182204 Final line search alpha, max atom move = 4.37998e-08 7.98049e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035388 | 0.035388 | 0.035388 | 0.0 | 89.78 Neigh | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 2.96 Comm | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002117 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12938 -515.68401 -515.68401 -233.56875 40.123163 92.078067 -832.90748 -515.68401 0 12946 -515.70522 -515.70522 223.45989 196.7213 204.7323 268.92606 -515.70522 0 Loop time of 0.051404 on 1 procs for 8 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 = -515.684013574 -515.705215716 -515.705215716 Force two-norm initial, final = 0.881188 0.463179 Force max component initial, final = 0.658584 0.212641 Final line search alpha, max atom move = 4.4407e-08 9.44275e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046191 | 0.046191 | 0.046191 | 0.0 | 89.86 Neigh | 0.0022783 | 0.0022783 | 0.0022783 | 0.0 | 4.43 Comm | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.06 Other | | 0.002061 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19484 ave 19484 max 19484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19484 Ave neighs/atom = 167.966 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12946 -515.77424 -515.77424 -82.485748 114.29419 282.59595 -644.34739 -515.77424 0 12959 -515.80408 -515.80408 115.65146 551.0091 -225.83063 21.775904 -515.80408 0 Loop time of 0.0846651 on 1 procs for 13 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.774239565 -515.804083786 -515.804083786 Force two-norm initial, final = 0.689396 0.560618 Force max component initial, final = 0.509239 0.435323 Final line search alpha, max atom move = 2.17481e-08 9.46744e-09 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057446 | 0.057446 | 0.057446 | 0.0 | 67.85 Neigh | 0.0053673 | 0.0053673 | 0.0053673 | 0.0 | 6.34 Comm | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.05 Other | | 0.02031 | | | 23.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12959 -515.85705 -515.85705 -102.19003 395.82165 -90.600065 -611.79169 -515.85705 0 12961 -515.85712 -515.85712 149.41042 117.64591 89.635713 240.94963 -515.85712 0 Loop time of 0.05934 on 1 procs for 2 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.857051131 -515.857118362 -515.857118362 Force two-norm initial, final = 0.639095 0.348449 Force max component initial, final = 0.48329 0.190368 Final line search alpha, max atom move = 5.21141e-08 9.92088e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054926 | 0.054926 | 0.054926 | 0.0 | 92.56 Neigh | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 1.64 Comm | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.04 Other | | 0.00257 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12961 -515.87689 -515.87689 27.354243 -151.68454 251.33336 -17.586091 -515.87689 0 12971 -515.8844 -515.8844 136.8285 250.76521 25.031914 134.68837 -515.8844 0 Loop time of 0.0823209 on 1 procs for 10 steps with 116 atoms 34.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.876888699 -515.884403532 -515.884403532 Force two-norm initial, final = 0.35852 0.281066 Force max component initial, final = 0.198514 0.198085 Final line search alpha, max atom move = 9.62893e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076322 | 0.076322 | 0.076322 | 0.0 | 92.71 Neigh | 0.002553 | 0.002553 | 0.002553 | 0.0 | 3.10 Comm | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.03 Other | | 0.002461 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12971 -515.87257 -515.87257 112.18413 -105.74389 211.17456 231.12174 -515.87257 0 12972 -515.87257 -515.87257 112.18413 -105.74389 211.17456 231.12174 -515.87257 0 Loop time of 0.037863 on 1 procs for 1 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.87256673 -515.87256673 -515.87256673 Force two-norm initial, final = 0.303796 0.303796 Force max component initial, final = 0.182537 0.182537 Final line search alpha, max atom move = 1.04491e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034116 | 0.034116 | 0.034116 | 0.0 | 90.10 Neigh | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 2.96 Comm | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.05 Other | | 0.001888 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12972 -515.83317 -515.83317 184.94452 -508.96731 425.75408 638.04678 -515.83317 0 12979 -515.83621 -515.83621 272.05647 129.90544 417.89999 268.36398 -515.83621 0 Loop time of 0.0589139 on 1 procs for 7 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 = -515.833173237 -515.836205949 -515.836205949 Force two-norm initial, final = 0.745663 0.45205 Force max component initial, final = 0.503921 0.33002 Final line search alpha, max atom move = 4.72187e-08 1.55831e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05357 | 0.05357 | 0.05357 | 0.0 | 90.93 Neigh | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 2.59 Comm | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.06 Other | | 0.002831 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12979 -515.77801 -515.77801 434.91077 -252.1086 655.1987 901.6422 -515.77801 0 12982 -515.77806 -515.77806 232.80189 -315.16363 421.64133 591.92797 -515.77806 0 Loop time of 0.056426 on 1 procs for 3 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 = -515.778011877 -515.778055733 -515.778055733 Force two-norm initial, final = 0.913263 0.641034 Force max component initial, final = 0.712091 0.467503 Final line search alpha, max atom move = 2.03993e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050227 | 0.050227 | 0.050227 | 0.0 | 89.01 Neigh | 0.0029738 | 0.0029738 | 0.0029738 | 0.0 | 5.27 Comm | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.05 Other | | 0.002273 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12982 -515.70702 -515.70702 472.40511 -661.771 687.56651 1391.4198 -515.70702 0 13000 -515.71141 -515.71141 88.766865 221.40136 99.688045 -54.788812 -515.71141 0 Loop time of 0.0867889 on 1 procs for 18 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 = -515.707021931 -515.711408248 -515.711408248 Force two-norm initial, final = 1.3585 0.221533 Force max component initial, final = 1.09903 0.175006 Final line search alpha, max atom move = 1.95098e-07 3.41433e-08 Iterations, force evaluations = 18 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060222 | 0.060222 | 0.060222 | 0.0 | 69.39 Neigh | 0.006417 | 0.006417 | 0.006417 | 0.0 | 7.39 Comm | 0.016658 | 0.016658 | 0.016658 | 0.0 | 19.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.05 Other | | 0.00345 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13000 -515.63991 -515.63991 379.26493 -23.756112 359.88091 801.66999 -515.63991 0 13003 -515.63992 -515.63992 279.03726 -77.804655 265.95553 648.9609 -515.63992 0 Loop time of 0.0591228 on 1 procs for 3 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 = -515.639907372 -515.639918336 -515.639918336 Force two-norm initial, final = 0.722326 0.591766 Force max component initial, final = 0.633377 0.512734 Final line search alpha, max atom move = 1.85998e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052583 | 0.052583 | 0.052583 | 0.0 | 88.94 Neigh | 0.002876 | 0.002876 | 0.002876 | 0.0 | 4.86 Comm | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.06 Other | | 0.002606 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13003 -515.57105 -515.57105 599.62704 -235.10898 515.16786 1518.8222 -515.57105 0 13010 -515.57679 -515.57679 32.941646 -30.486349 190.29182 -60.980529 -515.57679 0 Loop time of 0.0417709 on 1 procs for 7 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 = -515.571049801 -515.576787347 -515.576787347 Force two-norm initial, final = 1.34119 0.256328 Force max component initial, final = 1.20005 0.150409 Final line search alpha, max atom move = 1.3541e-07 2.0367e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034448 | 0.034448 | 0.034448 | 0.0 | 82.47 Neigh | 0.0039482 | 0.0039482 | 0.0039482 | 0.0 | 9.45 Comm | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Other | | 0.002381 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13010 -515.52239 -515.52239 325.18013 -103.87783 381.80266 697.61556 -515.52239 0 13035 -515.5224 -515.5224 269.23034 -128.53028 324.43448 611.78683 -515.5224 0 Loop time of 0.0838561 on 1 procs for 25 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 = -515.522386826 -515.522404188 -515.522404188 Force two-norm initial, final = 0.665746 0.592682 Force max component initial, final = 0.551424 0.483586 Final line search alpha, max atom move = 1.97209e-08 9.53674e-09 Iterations, force evaluations = 25 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05252 | 0.05252 | 0.05252 | 0.0 | 62.63 Neigh | 0.022209 | 0.022209 | 0.022209 | 0.0 | 26.49 Comm | 0.0034356 | 0.0034356 | 0.0034356 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.07 Other | | 0.005631 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13035 -515.47932 -515.47932 510.82729 -187.39865 470.7623 1249.1182 -515.47932 0 13043 -515.48514 -515.48514 145.53271 182.6621 168.04695 85.889094 -515.48514 0 Loop time of 0.0256748 on 1 procs for 8 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.479323248 -515.485137898 -515.485137898 Force two-norm initial, final = 1.10561 0.299123 Force max component initial, final = 0.987386 0.144457 Final line search alpha, max atom move = 1.19972e-07 1.73308e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020511 | 0.020511 | 0.020511 | 0.0 | 79.89 Neigh | 0.0023279 | 0.0023279 | 0.0023279 | 0.0 | 9.07 Comm | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.002012 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13043 -515.45879 -515.45879 316.9036 145.09409 252.07493 553.54177 -515.45879 0 13044 -515.45879 -515.45879 316.9036 145.09409 252.07493 553.54177 -515.45879 0 Loop time of 0.019222 on 1 procs for 1 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.458787506 -515.458787506 -515.458787506 Force two-norm initial, final = 0.52428 0.52428 Force max component initial, final = 0.437703 0.437703 Final line search alpha, max atom move = 4.35763e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016167 | 0.016167 | 0.016167 | 0.0 | 84.11 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 3.98 Comm | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001698 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13044 -515.44543 -515.44543 429.04022 135.40941 288.78988 862.92136 -515.44543 0 13048 -515.44544 -515.44544 354.3686 84.046457 226.32695 752.73238 -515.44544 0 Loop time of 0.0335469 on 1 procs for 4 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 = -515.44542893 -515.445441272 -515.445441272 Force two-norm initial, final = 0.747646 0.648458 Force max component initial, final = 0.68234 0.595218 Final line search alpha, max atom move = 1.60223e-08 9.53674e-09 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026142 | 0.026142 | 0.026142 | 0.0 | 77.93 Neigh | 0.003319 | 0.003319 | 0.003319 | 0.0 | 9.89 Comm | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002938 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13048 -515.44562 -515.44562 408.31766 114.46472 215.11914 895.36911 -515.44562 0 13050 -515.44562 -515.44562 293.81704 37.381978 126.07571 717.99345 -515.44562 0 Loop time of 0.0248439 on 1 procs for 2 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 = -515.44561841 -515.445624006 -515.445624006 Force two-norm initial, final = 0.756381 0.605678 Force max component initial, final = 0.708027 0.567775 Final line search alpha, max atom move = 3.35934e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019454 | 0.019454 | 0.019454 | 0.0 | 78.31 Neigh | 0.002393 | 0.002393 | 0.002393 | 0.0 | 9.63 Comm | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.13 Other | | 0.002144 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13050 -515.45947 -515.45947 285.4241 99.31579 67.166807 689.78971 -515.45947 0 13051 -515.45947 -515.45947 285.4241 99.31579 67.166807 689.78971 -515.45947 0 Loop time of 0.0175321 on 1 procs for 1 steps with 116 atoms 114.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.459470755 -515.459470755 -515.459470755 Force two-norm initial, final = 0.591604 0.591604 Force max component initial, final = 0.545498 0.545498 Final line search alpha, max atom move = 3.49653e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014859 | 0.014859 | 0.014859 | 0.0 | 84.75 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 4.34 Comm | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001366 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13051 -515.4865 -515.4865 208.29993 173.32753 -38.699493 490.27177 -515.4865 0 13052 -515.4865 -515.4865 208.29993 173.32753 -38.699493 490.27177 -515.4865 0 Loop time of 0.022851 on 1 procs for 1 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.486498924 -515.486498924 -515.486498924 Force two-norm initial, final = 0.492382 0.492382 Force max component initial, final = 0.387716 0.387716 Final line search alpha, max atom move = 4.91945e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019333 | 0.019333 | 0.019333 | 0.0 | 84.60 Neigh | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 3.37 Comm | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.13 Other | | 0.002043 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13052 -515.52552 -515.52552 69.04876 253.45934 -185.12777 138.81471 -515.52552 0 13057 -515.52973 -515.52973 259.46379 289.10075 60.616313 428.6743 -515.52973 0 Loop time of 0.029633 on 1 procs for 5 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.525520209 -515.529729517 -515.529729517 Force two-norm initial, final = 0.463122 0.428424 Force max component initial, final = 0.20044 0.33897 Final line search alpha, max atom move = 4.75079e-08 1.61038e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024556 | 0.024556 | 0.024556 | 0.0 | 82.87 Neigh | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 4.11 Comm | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.10 Other | | 0.002915 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13057 -515.58144 -515.58144 71.703029 412.22281 -130.28255 -66.831171 -515.58144 0 13060 -515.5815 -515.5815 64.352086 -102.44304 155.22739 140.27191 -515.5815 0 Loop time of 0.0217919 on 1 procs for 3 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 = -515.581439199 -515.58150272 -515.58150272 Force two-norm initial, final = 0.389444 0.254189 Force max component initial, final = 0.325936 0.122755 Final line search alpha, max atom move = 1.84997e-07 2.27093e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018524 | 0.018524 | 0.018524 | 0.0 | 85.01 Neigh | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 3.52 Comm | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001819 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13060 -515.63886 -515.63886 -127.20069 86.47544 -49.286064 -418.79146 -515.63886 0 13062 -515.63909 -515.63909 265.47431 187.90827 213.68662 394.82804 -515.63909 0 Loop time of 0.0220349 on 1 procs for 2 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.63886215 -515.639094344 -515.639094344 Force two-norm initial, final = 0.472753 0.504189 Force max component initial, final = 0.331131 0.31219 Final line search alpha, max atom move = 4.25492e-08 1.32834e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018389 | 0.018389 | 0.018389 | 0.0 | 83.45 Neigh | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 4.20 Comm | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.002029 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13062 -515.6961 -515.6961 94.281534 439.29205 11.865773 -168.31322 -515.6961 0 13079 -515.70585 -515.70585 -26.934382 -43.66196 -35.87216 -1.2690253 -515.70585 0 Loop time of 0.0418329 on 1 procs for 17 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.696099818 -515.705849818 -515.705849818 Force two-norm initial, final = 0.611044 0.0685053 Force max component initial, final = 0.347261 0.0345067 Final line search alpha, max atom move = 2.51186e-06 8.6676e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034207 | 0.034207 | 0.034207 | 0.0 | 81.77 Neigh | 0.0027332 | 0.0027332 | 0.0027332 | 0.0 | 6.53 Comm | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.11 Other | | 0.003581 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13079 -515.76113 -515.76113 -170.08145 296.54454 -251.6538 -555.13511 -515.76113 0 13081 -515.7612 -515.7612 169.67685 253.16806 118.60892 137.25356 -515.7612 0 Loop time of 0.024961 on 1 procs for 2 steps with 116 atoms 112.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.761126221 -515.761203549 -515.761203549 Force two-norm initial, final = 0.560075 0.295572 Force max component initial, final = 0.438795 0.20005 Final line search alpha, max atom move = 7.34046e-08 1.46846e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020617 | 0.020617 | 0.020617 | 0.0 | 82.60 Neigh | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 4.89 Comm | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.10 Other | | 0.002325 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13081 -515.80122 -515.80122 79.839669 598.81982 -71.300404 -288.00041 -515.80122 0 13089 -515.80416 -515.80416 377.29134 250.768 464.55869 416.54734 -515.80416 0 Loop time of 0.0331728 on 1 procs for 8 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 = -515.801223871 -515.80415523 -515.80415523 Force two-norm initial, final = 0.5927 0.544297 Force max component initial, final = 0.473232 0.367127 Final line search alpha, max atom move = 2.68874e-08 9.8711e-09 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026506 | 0.026506 | 0.026506 | 0.0 | 79.90 Neigh | 0.0025332 | 0.0025332 | 0.0025332 | 0.0 | 7.64 Comm | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002982 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13089 -515.82372 -515.82372 346.83744 582.656 288.45705 169.39928 -515.82372 0 13090 -515.82372 -515.82372 346.83744 582.656 288.45705 169.39928 -515.82372 0 Loop time of 0.0204151 on 1 procs for 1 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 = -515.823721116 -515.823721116 -515.823721116 Force two-norm initial, final = 0.550577 0.550577 Force max component initial, final = 0.460351 0.460351 Final line search alpha, max atom move = 2.07163e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017869 | 0.017869 | 0.017869 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.001911 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13090 -515.81638 -515.81638 375.58373 831.95574 130.63367 164.16178 -515.81638 0 13091 -515.81638 -515.81638 375.58373 831.95574 130.63367 164.16178 -515.81638 0 Loop time of 0.033448 on 1 procs for 1 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 = -515.816378544 -515.816378544 -515.816378544 Force two-norm initial, final = 0.692172 0.692172 Force max component initial, final = 0.65732 0.65732 Final line search alpha, max atom move = 1.45085e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030879 | 0.030879 | 0.030879 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.08 Other | | 0.001918 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13091 -515.77989 -515.77989 467.62879 972.70874 -5.6161924 435.79383 -515.77989 0 13092 -515.77989 -515.77989 467.62879 972.70874 -5.6161924 435.79383 -515.77989 0 Loop time of 0.053025 on 1 procs for 1 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.779894941 -515.779894941 -515.779894941 Force two-norm initial, final = 0.85439 0.85439 Force max component initial, final = 0.768528 0.768528 Final line search alpha, max atom move = 1.24091e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049746 | 0.049746 | 0.049746 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.05 Other | | 0.002502 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13092 -515.7141 -515.7141 638.5633 1009.2399 -108.43907 1014.8891 -515.7141 0 13093 -515.7141 -515.7141 638.5633 1009.2399 -108.43907 1014.8891 -515.7141 0 Loop time of 0.0418241 on 1 procs for 1 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 = -515.71409505 -515.71409505 -515.71409505 Force two-norm initial, final = 1.16904 1.16904 Force max component initial, final = 0.801854 0.801854 Final line search alpha, max atom move = 5.94668e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037446 | 0.037446 | 0.037446 | 0.0 | 89.53 Neigh | 0.001133 | 0.001133 | 0.001133 | 0.0 | 2.71 Comm | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.06 Other | | 0.002421 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13093 -515.62072 -515.62072 904.65524 964.45228 -167.05421 1916.5676 -515.62072 0 13100 -515.62908 -515.62908 18.314337 160.63373 -113.52254 7.8318244 -515.62908 0 Loop time of 0.0605779 on 1 procs for 7 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 = -515.620724186 -515.629082727 -515.629082727 Force two-norm initial, final = 1.78659 0.195396 Force max component initial, final = 1.51426 0.126968 Final line search alpha, max atom move = 3.08311e-07 3.91458e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055113 | 0.055113 | 0.055113 | 0.0 | 90.98 Neigh | 0.0022936 | 0.0022936 | 0.0022936 | 0.0 | 3.79 Comm | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.002273 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13100 -515.52253 -515.52253 344.43393 60.120665 -128.75137 1101.9325 -515.52253 0 13109 -515.52824 -515.52824 600.21126 770.53217 195.19483 834.90679 -515.52824 0 Loop time of 0.0634542 on 1 procs for 9 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 = -515.522534767 -515.528236686 -515.528236686 Force two-norm initial, final = 0.943854 0.915232 Force max component initial, final = 0.871133 0.65988 Final line search alpha, max atom move = 1.44313e-08 9.52291e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039418 | 0.039418 | 0.039418 | 0.0 | 62.12 Neigh | 0.020481 | 0.020481 | 0.020481 | 0.0 | 32.28 Comm | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.04 Other | | 0.002409 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13109 -515.41214 -515.41214 955.23341 597.41847 202.54479 2065.737 -515.41214 0 13118 -515.41976 -515.41976 496.07396 702.3236 204.62833 581.26994 -515.41976 0 Loop time of 0.06514 on 1 procs for 9 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 = -515.412138496 -515.419760418 -515.419760418 Force two-norm initial, final = 1.75917 0.750524 Force max component initial, final = 1.63299 0.555472 Final line search alpha, max atom move = 1.86426e-08 1.03554e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054965 | 0.054965 | 0.054965 | 0.0 | 84.38 Neigh | 0.0057514 | 0.0057514 | 0.0057514 | 0.0 | 8.83 Comm | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.06 Other | | 0.003054 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13118 -515.30057 -515.30057 840.36607 450.75074 215.58197 1854.7655 -515.30057 0 13119 -515.30057 -515.30057 840.36607 450.75074 215.58197 1854.7655 -515.30057 0 Loop time of 0.034776 on 1 procs for 1 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 = -515.300573427 -515.300573427 -515.300573427 Force two-norm initial, final = 1.59091 1.59091 Force max component initial, final = 1.46675 1.46675 Final line search alpha, max atom move = 3.25098e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031943 | 0.031943 | 0.031943 | 0.0 | 91.85 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 2.21 Comm | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.07 Other | | 0.001488 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13119 -515.34601 -515.34601 673.03765 413.38124 331.06826 1274.6634 -515.34601 0 13120 -515.34601 -515.34601 673.03765 413.38124 331.06826 1274.6634 -515.34601 0 Loop time of 0.052943 on 1 procs for 1 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 = -515.346010898 -515.346010898 -515.346010898 Force two-norm initial, final = 1.14239 1.14239 Force max component initial, final = 1.008 1.008 Final line search alpha, max atom move = 9.46103e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049652 | 0.049652 | 0.049652 | 0.0 | 93.78 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 1.44 Comm | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.001859 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13120 -515.22635 -515.22635 1004.8362 95.794834 353.35596 2565.3579 -515.22635 0 13130 -515.24379 -515.24379 732.81085 338.10657 866.33458 993.99141 -515.24379 0 Loop time of 0.0631871 on 1 procs for 10 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 = -515.226350089 -515.243789834 -515.243789834 Force two-norm initial, final = 2.16404 1.09526 Force max component initial, final = 2.02868 0.785862 Final line search alpha, max atom move = 6.0677e-09 4.76837e-09 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040639 | 0.040639 | 0.040639 | 0.0 | 64.32 Neigh | 0.0064039 | 0.0064039 | 0.0064039 | 0.0 | 10.13 Comm | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.04 Other | | 0.0148 | | | 23.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13130 -515.13497 -515.13497 1020.6296 40.628519 868.1474 2153.1127 -515.13497 0 13157 -515.14976 -515.14976 71.473255 59.772634 37.703887 116.94324 -515.14976 0 Loop time of 0.135798 on 1 procs for 27 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.134971502 -515.149760259 -515.149760259 Force two-norm initial, final = 1.9009 0.157317 Force max component initial, final = 1.70318 0.0925178 Final line search alpha, max atom move = 2.70611e-07 2.50363e-08 Iterations, force evaluations = 27 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089177 | 0.089177 | 0.089177 | 0.0 | 65.67 Neigh | 0.023637 | 0.023637 | 0.023637 | 0.0 | 17.41 Comm | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.05 Other | | 0.02062 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13157 -515.05745 -515.05745 342.8231 -117.09325 26.377652 1119.1849 -515.05745 0 13186 -515.06694 -515.06694 6.1290401 -78.853179 -11.85599 109.09629 -515.06694 0 Loop time of 0.12952 on 1 procs for 29 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 = -515.057448309 -515.066942912 -515.066942912 Force two-norm initial, final = 0.929929 0.136611 Force max component initial, final = 0.885948 0.0863607 Final line search alpha, max atom move = 4.41717e-07 3.8147e-08 Iterations, force evaluations = 29 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059677 | 0.059677 | 0.059677 | 0.0 | 46.08 Neigh | 0.062396 | 0.062396 | 0.062396 | 0.0 | 48.17 Comm | 0.0024798 | 0.0024798 | 0.0024798 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.04 Other | | 0.004921 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13186 -514.99209 -514.99209 263.38527 -141.7364 -31.39066 963.28286 -514.99209 0 13200 -514.99529 -514.99529 -168.76109 -58.006041 -240.66535 -207.61187 -514.99529 0 13206 -514.99565 -514.99565 58.543955 60.263335 51.258594 64.109937 -514.99565 0 Loop time of 0.0877411 on 1 procs for 20 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 = -514.992086054 -514.995653817 -514.995653817 Force two-norm initial, final = 0.822137 0.105733 Force max component initial, final = 0.762813 0.0507635 Final line search alpha, max atom move = 1.10677e-06 5.61836e-08 Iterations, force evaluations = 20 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044559 | 0.044559 | 0.044559 | 0.0 | 50.78 Neigh | 0.025654 | 0.025654 | 0.025654 | 0.0 | 29.24 Comm | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 1.99 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.04 Other | | 0.01573 | | | 17.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13206 -514.93932 -514.93932 274.89456 45.392978 28.600255 750.69045 -514.93932 0 13208 -514.93932 -514.93932 190.55178 -5.1499071 -20.433248 597.23849 -514.93932 0 Loop time of 0.0488861 on 1 procs for 2 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.939316241 -514.939324319 -514.939324319 Force two-norm initial, final = 0.636423 0.523101 Force max component initial, final = 0.5946 0.473057 Final line search alpha, max atom move = 4.03196e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04471 | 0.04471 | 0.04471 | 0.0 | 91.46 Neigh | 0.001945 | 0.001945 | 0.001945 | 0.0 | 3.98 Comm | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Other | | 0.001545 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13208 -514.89983 -514.89983 351.32382 -14.077413 -41.906762 1109.9556 -514.89983 0 13224 -514.90563 -514.90563 102.30138 108.51955 106.04128 92.343312 -514.90563 0 Loop time of 0.0938759 on 1 procs for 16 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 = -514.899834798 -514.905629454 -514.905629454 Force two-norm initial, final = 0.946122 0.197327 Force max component initial, final = 0.879206 0.0859897 Final line search alpha, max atom move = 1.82643e-07 1.57054e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06154 | 0.06154 | 0.06154 | 0.0 | 65.56 Neigh | 0.010389 | 0.010389 | 0.010389 | 0.0 | 11.07 Comm | 0.0019071 | 0.0019071 | 0.0019071 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.04 Other | | 0.02 | | | 21.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13224 -514.88704 -514.88704 195.57375 110.55312 91.992943 384.1752 -514.88704 0 13225 -514.88704 -514.88704 195.57375 110.55312 91.992943 384.1752 -514.88704 0 Loop time of 0.054606 on 1 procs for 1 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 = -514.887041611 -514.887041611 -514.887041611 Force two-norm initial, final = 0.36224 0.36224 Force max component initial, final = 0.30442 0.30442 Final line search alpha, max atom move = 6.26552e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050829 | 0.050829 | 0.050829 | 0.0 | 93.08 Neigh | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 1.75 Comm | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Other | | 0.002094 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19531 ave 19531 max 19531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19531 Ave neighs/atom = 168.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13225 -514.88567 -514.88567 227.35382 126.66937 82.868054 472.52405 -514.88567 0 13226 -514.88567 -514.88567 227.35382 126.66937 82.868054 472.52405 -514.88567 0 Loop time of 0.0561879 on 1 procs for 1 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 = -514.885672806 -514.885672806 -514.885672806 Force two-norm initial, final = 0.425101 0.425101 Force max component initial, final = 0.374427 0.374427 Final line search alpha, max atom move = 5.09405e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051793 | 0.051793 | 0.051793 | 0.0 | 92.18 Neigh | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 2.29 Comm | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.002285 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13226 -514.9016 -514.9016 195.67172 158.2564 80.057745 348.70102 -514.9016 0 13227 -514.9016 -514.9016 195.67172 158.2564 80.057745 348.70102 -514.9016 0 Loop time of 0.049052 on 1 procs for 1 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 = -514.901597061 -514.901597061 -514.901597061 Force two-norm initial, final = 0.338101 0.338101 Force max component initial, final = 0.27631 0.27631 Final line search alpha, max atom move = 6.90293e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044673 | 0.044673 | 0.044673 | 0.0 | 91.07 Neigh | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 2.47 Comm | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.002298 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13227 -514.93444 -514.93444 94.032377 190.8147 80.588807 10.693624 -514.93444 0 13228 -514.93444 -514.93444 94.032377 190.8147 80.588807 10.693624 -514.93444 0 Loop time of 0.0348129 on 1 procs for 1 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 = -514.93443855 -514.93443855 -514.93443855 Force two-norm initial, final = 0.212245 0.212245 Force max component initial, final = 0.151201 0.151201 Final line search alpha, max atom move = 2.52293e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032512 | 0.032512 | 0.032512 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Other | | 0.001749 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13228 -514.98303 -514.98303 -78.052245 214.88422 83.516516 -532.55747 -514.98303 0 13230 -514.98315 -514.98315 111.43368 72.201525 65.11865 196.98088 -514.98315 0 Loop time of 0.037339 on 1 procs for 2 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 = -514.98302738 -514.983148972 -514.983148972 Force two-norm initial, final = 0.518658 0.295384 Force max component initial, final = 0.421997 0.15611 Final line search alpha, max atom move = 8.70417e-08 1.3588e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034154 | 0.034154 | 0.034154 | 0.0 | 91.47 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 2.08 Comm | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.04 Other | | 0.001783 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13230 -515.04528 -515.04528 -119.91793 99.493541 66.068008 -525.31535 -515.04528 0 13244 -515.05334 -515.05334 206.3762 51.331848 189.1755 378.62124 -515.05334 0 Loop time of 0.0859718 on 1 procs for 14 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.045284778 -515.053336234 -515.053336234 Force two-norm initial, final = 0.59776 0.377632 Force max component initial, final = 0.416212 0.299955 Final line search alpha, max atom move = 7.6301e-08 2.28869e-08 Iterations, force evaluations = 14 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059495 | 0.059495 | 0.059495 | 0.0 | 69.20 Neigh | 0.022104 | 0.022104 | 0.022104 | 0.0 | 25.71 Comm | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.05 Other | | 0.002943 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13244 -515.1347 -515.1347 -57.83228 176.66192 189.54147 -539.70023 -515.1347 0 13249 -515.13711 -515.13711 230.6994 207.67426 43.676491 440.74744 -515.13711 0 Loop time of 0.0557051 on 1 procs for 5 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 = -515.134698397 -515.137109098 -515.137109098 Force two-norm initial, final = 0.505675 0.401974 Force max component initial, final = 0.427426 0.349095 Final line search alpha, max atom move = 3.64546e-08 1.27261e-08 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050837 | 0.050837 | 0.050837 | 0.0 | 91.26 Neigh | 0.001545 | 0.001545 | 0.001545 | 0.0 | 2.77 Comm | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.04 Other | | 0.002446 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13249 -515.22707 -515.22707 -42.133667 418.63081 36.206155 -581.23797 -515.22707 0 13251 -515.22733 -515.22733 56.894753 -5.7819064 -10.744558 187.21072 -515.22733 0 Loop time of 0.0528951 on 1 procs for 2 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 = -515.227067959 -515.227327997 -515.227327997 Force two-norm initial, final = 0.626834 0.302812 Force max component initial, final = 0.460208 0.148262 Final line search alpha, max atom move = 1.31096e-07 1.94365e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048856 | 0.048856 | 0.048856 | 0.0 | 92.36 Neigh | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 2.23 Comm | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.05 Other | | 0.002089 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13251 -515.31636 -515.31636 -222.7552 220.78942 -27.032397 -862.02261 -515.31636 0 13259 -515.32839 -515.32839 142.08875 124.17458 328.88987 -26.798201 -515.32839 0 Loop time of 0.062902 on 1 procs for 8 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 = -515.316355041 -515.328391016 -515.328391016 Force two-norm initial, final = 0.87713 0.37352 Force max component initial, final = 0.682482 0.260334 Final line search alpha, max atom move = 7.4864e-08 1.94896e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05546 | 0.05546 | 0.05546 | 0.0 | 88.17 Neigh | 0.0038426 | 0.0038426 | 0.0038426 | 0.0 | 6.11 Comm | 0.001065 | 0.001065 | 0.001065 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.04 Other | | 0.002507 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13259 -515.42298 -515.42298 -185.65633 323.36185 301.08605 -1181.4169 -515.42298 0 13261 -515.42333 -515.42333 219.22696 195.79094 188.11994 273.77 -515.42333 0 Loop time of 0.0477879 on 1 procs for 2 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 = -515.422981081 -515.423334595 -515.423334595 Force two-norm initial, final = 1.06845 0.489015 Force max component initial, final = 0.934979 0.216721 Final line search alpha, max atom move = 4.66449e-08 1.01089e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044365 | 0.044365 | 0.044365 | 0.0 | 92.84 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 2.53 Comm | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.05 Other | | 0.001535 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13261 -515.50883 -515.50883 -119.76633 305.57882 159.30267 -824.18047 -515.50883 0 13273 -515.542 -515.542 174.13651 285.99216 -17.552343 253.96972 -515.542 0 Loop time of 0.0602601 on 1 procs for 12 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.508833966 -515.542002489 -515.542002489 Force two-norm initial, final = 0.935593 0.39186 Force max component initial, final = 0.652104 0.226136 Final line search alpha, max atom move = 7.32762e-08 1.65704e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053174 | 0.053174 | 0.053174 | 0.0 | 88.24 Neigh | 0.0035248 | 0.0035248 | 0.0035248 | 0.0 | 5.85 Comm | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.05 Other | | 0.002496 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13273 -515.63469 -515.63469 -209.38625 344.02182 -33.346073 -938.83451 -515.63469 0 13291 -515.64942 -515.64942 40.323011 67.670566 34.37524 18.923227 -515.64942 0 Loop time of 0.102715 on 1 procs for 18 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 = -515.634689387 -515.649415392 -515.649415392 Force two-norm initial, final = 0.8867 0.155004 Force max component initial, final = 0.742379 0.0534828 Final line search alpha, max atom move = 3.56629e-07 1.90735e-08 Iterations, force evaluations = 18 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077819 | 0.077819 | 0.077819 | 0.0 | 75.76 Neigh | 0.019579 | 0.019579 | 0.019579 | 0.0 | 19.06 Comm | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.03 Other | | 0.003603 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13291 -515.7319 -515.7319 -298.54107 82.640695 60.351311 -1038.6152 -515.7319 0 13293 -515.73211 -515.73211 245.16689 310.17346 298.13097 127.19623 -515.73211 0 Loop time of 0.0321169 on 1 procs for 2 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.731896569 -515.732114966 -515.732114966 Force two-norm initial, final = 0.869113 0.448397 Force max component initial, final = 0.821016 0.245106 Final line search alpha, max atom move = 3.65691e-08 8.96332e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029144 | 0.029144 | 0.029144 | 0.0 | 90.74 Neigh | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 2.39 Comm | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3351e-05 | 1.3351e-05 | 1.3351e-05 | 0.0 | 0.04 Other | | 0.001597 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13293 -515.79018 -515.79018 -9.8035585 253.57523 365.81924 -648.80514 -515.79018 0 13297 -515.79895 -515.79895 685.54303 970.29379 442.29648 644.03881 -515.79895 0 Loop time of 0.0527 on 1 procs for 4 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.790175847 -515.798952002 -515.798952002 Force two-norm initial, final = 0.757725 1.01171 Force max component initial, final = 0.512715 0.766495 Final line search alpha, max atom move = 1.0377e-08 7.95388e-09 Iterations, force evaluations = 4 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048676 | 0.048676 | 0.048676 | 0.0 | 92.37 Neigh | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 2.34 Comm | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.05 Other | | 0.001992 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13297 -515.83325 -515.83325 514.63091 825.53996 553.99705 164.35573 -515.83325 0 13299 -515.83327 -515.83327 18.544076 197.28693 27.93166 -169.58636 -515.83327 0 Loop time of 0.0577269 on 1 procs for 2 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.833250112 -515.833272138 -515.833272138 Force two-norm initial, final = 0.840684 0.339782 Force max component initial, final = 0.652053 0.155847 Final line search alpha, max atom move = 6.11929e-08 9.53674e-09 Iterations, force evaluations = 2 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053714 | 0.053714 | 0.053714 | 0.0 | 93.05 Neigh | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 1.65 Comm | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.002251 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 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 : 13299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13299 -515.83766 -515.83766 -63.012644 -47.525247 164.74626 -306.25895 -515.83766 0 13300 -515.83774 -515.83774 186.94613 138.3361 26.342193 396.16011 -515.83774 0 13318 -515.85276 -515.85276 164.11904 186.06921 125.64314 180.64476 -515.85276 0 Loop time of 0.112774 on 1 procs for 19 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 = -515.837663222 -515.852759939 -515.852759939 Force two-norm initial, final = 0.395618 0.296491 Force max component initial, final = 0.241966 0.146975 Final line search alpha, max atom move = 8.30339e-08 1.22039e-08 Iterations, force evaluations = 19 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065809 | 0.065809 | 0.065809 | 0.0 | 58.36 Neigh | 0.040148 | 0.040148 | 0.040148 | 0.0 | 35.60 Comm | 0.002234 | 0.002234 | 0.002234 | 0.0 | 1.98 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.05 Other | | 0.004517 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13318 -515.82767 -515.82767 185.33981 -146.99464 291.59063 411.42343 -515.82767 0 13319 -515.82767 -515.82767 185.33981 -146.99464 291.59063 411.42343 -515.82767 0 Loop time of 0.04649 on 1 procs for 1 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.827673144 -515.827673144 -515.827673144 Force two-norm initial, final = 0.454913 0.454913 Force max component initial, final = 0.32497 0.32497 Final line search alpha, max atom move = 5.8693e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027784 | 0.027784 | 0.027784 | 0.0 | 59.76 Neigh | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 2.60 Comm | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.03 Other | | 0.01689 | | | 36.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13319 -515.77681 -515.77681 302.34717 -521.57 482.55265 946.05887 -515.77681 0 13326 -515.77912 -515.77912 63.388245 -39.757403 166.77013 63.152004 -515.77912 0 Loop time of 0.0617318 on 1 procs for 7 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.776805085 -515.779119563 -515.779119563 Force two-norm initial, final = 0.967567 0.200374 Force max component initial, final = 0.747262 0.131729 Final line search alpha, max atom move = 1.61606e-07 2.12882e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038898 | 0.038898 | 0.038898 | 0.0 | 63.01 Neigh | 0.018866 | 0.018866 | 0.018866 | 0.0 | 30.56 Comm | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Other | | 0.002894 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13326 -515.71147 -515.71147 259.29243 -405.58409 375.4698 807.99159 -515.71147 0 13338 -515.71442 -515.71442 87.807565 136.60457 53.475327 73.342804 -515.71442 0 Loop time of 0.0819499 on 1 procs for 12 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.711474186 -515.71442008 -515.71442008 Force two-norm initial, final = 0.79685 0.167323 Force max component initial, final = 0.63831 0.107962 Final line search alpha, max atom move = 2.88229e-07 3.11177e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041269 | 0.041269 | 0.041269 | 0.0 | 50.36 Neigh | 0.0041828 | 0.0041828 | 0.0041828 | 0.0 | 5.10 Comm | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.04 Other | | 0.03528 | | | 43.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13338 -515.63782 -515.63782 339.854 -201.88523 275.59806 945.84918 -515.63782 0 13350 -515.64124 -515.64124 66.957163 91.643113 66.242103 42.986272 -515.64124 0 Loop time of 0.0415721 on 1 procs for 12 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 = -515.637823032 -515.641243303 -515.641243303 Force two-norm initial, final = 0.846474 0.139888 Force max component initial, final = 0.74731 0.0724334 Final line search alpha, max atom move = 5.55468e-07 4.02344e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029776 | 0.029776 | 0.029776 | 0.0 | 71.62 Neigh | 0.0068321 | 0.0068321 | 0.0068321 | 0.0 | 16.43 Comm | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.08 Other | | 0.003457 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13350 -515.56523 -515.56523 356.22631 -167.99681 282.11689 954.55885 -515.56523 0 13357 -515.56806 -515.56806 5.0835671 -23.72849 56.098813 -17.119622 -515.56806 0 Loop time of 0.058311 on 1 procs for 7 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 = -515.565229442 -515.568061174 -515.568061174 Force two-norm initial, final = 0.852135 0.133786 Force max component initial, final = 0.754338 0.0443413 Final line search alpha, max atom move = 4.49788e-07 1.99442e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051583 | 0.051583 | 0.051583 | 0.0 | 88.46 Neigh | 0.0035918 | 0.0035918 | 0.0035918 | 0.0 | 6.16 Comm | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.05 Other | | 0.002185 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13357 -515.50031 -515.50031 308.1462 -176.78544 246.81854 854.4055 -515.50031 0 13358 -515.50031 -515.50031 308.1462 -176.78544 246.81854 854.4055 -515.50031 0 Loop time of 0.0461171 on 1 procs for 1 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.500311383 -515.500311383 -515.500311383 Force two-norm initial, final = 0.751732 0.751732 Force max component initial, final = 0.675367 0.675367 Final line search alpha, max atom move = 1.41208e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036222 | 0.036222 | 0.036222 | 0.0 | 78.54 Neigh | 0.0061021 | 0.0061021 | 0.0061021 | 0.0 | 13.23 Comm | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.003 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13358 -515.44182 -515.44182 602.33367 -265.00953 416.69614 1655.3144 -515.44182 0 13371 -515.45039 -515.45039 31.012432 176.85527 146.64613 -230.4641 -515.45039 0 Loop time of 0.0448771 on 1 procs for 13 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 = -515.441821703 -515.450391898 -515.450391898 Force two-norm initial, final = 1.42288 0.286019 Force max component initial, final = 1.30845 0.182132 Final line search alpha, max atom move = 1.44883e-07 2.63878e-08 Iterations, force evaluations = 13 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030937 | 0.030937 | 0.030937 | 0.0 | 68.94 Neigh | 0.0089695 | 0.0089695 | 0.0089695 | 0.0 | 19.99 Comm | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003299 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13371 -515.40902 -515.40902 267.25407 127.97411 265.95745 407.83065 -515.40902 0 13372 -515.40902 -515.40902 267.25407 127.97411 265.95745 407.83065 -515.40902 0 Loop time of 0.0251529 on 1 procs for 1 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 = -515.409018421 -515.409018421 -515.409018421 Force two-norm initial, final = 0.466283 0.466283 Force max component initial, final = 0.322508 0.322508 Final line search alpha, max atom move = 2.95706e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020828 | 0.020828 | 0.020828 | 0.0 | 82.81 Neigh | 0.001189 | 0.001189 | 0.001189 | 0.0 | 4.73 Comm | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.002328 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13372 -515.38114 -515.38114 437.94711 92.015636 343.04068 878.785 -515.38114 0 13373 -515.38114 -515.38114 437.94711 92.015636 343.04068 878.785 -515.38114 0 Loop time of 0.020684 on 1 procs for 1 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 = -515.381141943 -515.381141943 -515.381141943 Force two-norm initial, final = 0.819078 0.819078 Force max component initial, final = 0.694933 0.694933 Final line search alpha, max atom move = 1.37233e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017554 | 0.017554 | 0.017554 | 0.0 | 84.87 Neigh | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 3.96 Comm | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001694 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13373 -515.36772 -515.36772 543.13574 83.529423 374.99716 1170.8806 -515.36772 0 13384 -515.37336 -515.37336 107.55043 273.66936 150.03836 -101.05644 -515.37336 0 Loop time of 0.0545352 on 1 procs for 11 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 = -515.367715131 -515.373355235 -515.373355235 Force two-norm initial, final = 1.04285 0.311051 Force max component initial, final = 0.925919 0.216507 Final line search alpha, max atom move = 1.13174e-07 2.45029e-08 Iterations, force evaluations = 11 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045237 | 0.045237 | 0.045237 | 0.0 | 82.95 Neigh | 0.0051677 | 0.0051677 | 0.0051677 | 0.0 | 9.48 Comm | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.06 Other | | 0.002832 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13384 -515.37474 -515.37474 154.1132 304.02458 139.15962 19.155412 -515.37474 0 13385 -515.37474 -515.37474 154.1132 304.02458 139.15962 19.155412 -515.37474 0 Loop time of 0.031143 on 1 procs for 1 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 = -515.374740781 -515.374740781 -515.374740781 Force two-norm initial, final = 0.323166 0.323166 Force max component initial, final = 0.240501 0.240501 Final line search alpha, max atom move = 7.93074e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02321 | 0.02321 | 0.02321 | 0.0 | 74.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.05 Other | | 0.007461 | | | 23.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13385 -515.38987 -515.38987 137.00749 362.55216 88.627102 -40.156804 -515.38987 0 13386 -515.38987 -515.38987 137.00749 362.55216 88.627102 -40.156804 -515.38987 0 Loop time of 0.0340931 on 1 procs for 1 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 = -515.389869649 -515.389869649 -515.389869649 Force two-norm initial, final = 0.365768 0.365768 Force max component initial, final = 0.286799 0.286799 Final line search alpha, max atom move = 6.65046e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031729 | 0.031729 | 0.031729 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.001775 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13386 -515.41844 -515.41844 54.8486 434.01937 1.3784589 -270.85203 -515.41844 0 13391 -515.42089 -515.42089 349.7653 279.54465 1024.6621 -254.91084 -515.42089 0 Loop time of 0.0279191 on 1 procs for 5 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 = -515.418443373 -515.420888466 -515.420888466 Force two-norm initial, final = 0.491685 0.872087 Force max component initial, final = 0.343334 0.810741 Final line search alpha, max atom move = 1.15572e-08 9.3699e-09 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022708 | 0.022708 | 0.022708 | 0.0 | 81.34 Neigh | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 6.57 Comm | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002394 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13391 -515.46366 -515.46366 201.42568 365.84094 899.76001 -661.3239 -515.46366 0 13394 -515.46375 -515.46375 7.5228676 47.257123 321.29511 -345.98363 -515.46375 0 Loop time of 0.022351 on 1 procs for 3 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 = -515.463661329 -515.463749232 -515.463749232 Force two-norm initial, final = 0.939088 0.398433 Force max component initial, final = 0.711621 0.273714 Final line search alpha, max atom move = 6.96839e-08 1.90735e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018277 | 0.018277 | 0.018277 | 0.0 | 81.77 Neigh | 0.001596 | 0.001596 | 0.001596 | 0.0 | 7.14 Comm | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.001771 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13394 -515.51702 -515.51702 -174.48737 173.38623 175.42361 -872.27195 -515.51702 0 13396 -515.51728 -515.51728 192.68283 189.52543 193.53773 194.98535 -515.51728 0 Loop time of 0.0250549 on 1 procs for 2 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 = -515.517022229 -515.517283452 -515.517283452 Force two-norm initial, final = 0.767819 0.379994 Force max component initial, final = 0.689954 0.154252 Final line search alpha, max atom move = 5.16702e-08 7.97026e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020775 | 0.020775 | 0.020775 | 0.0 | 82.92 Neigh | 0.001214 | 0.001214 | 0.001214 | 0.0 | 4.85 Comm | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.13 Other | | 0.002269 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13396 -515.57689 -515.57689 5.7908424 380.23753 39.058274 -401.92327 -515.57689 0 13400 -515.58338 -515.58338 -337.5203 -238.5356 -292.03149 -481.9938 -515.58338 0 13402 -515.58354 -515.58354 28.0396 81.73929 49.7555 -47.375989 -515.58354 0 Loop time of 0.053221 on 1 procs for 6 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 = -515.576891808 -515.583541004 -515.583541004 Force two-norm initial, final = 0.625211 0.157484 Force max component initial, final = 0.317847 0.064627 Final line search alpha, max atom move = 3.24337e-07 2.09609e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045609 | 0.045609 | 0.045609 | 0.0 | 85.70 Neigh | 0.0042088 | 0.0042088 | 0.0042088 | 0.0 | 7.91 Comm | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 1.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.06 Other | | 0.002322 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13402 -515.64894 -515.64894 -158.00963 360.74722 -127.19709 -707.57904 -515.64894 0 13410 -515.65174 -515.65174 23.353807 -12.578824 -32.061999 114.70224 -515.65174 0 Loop time of 0.0612042 on 1 procs for 8 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 = -515.64893798 -515.65173633 -515.65173633 Force two-norm initial, final = 0.673218 0.132366 Force max component initial, final = 0.559491 0.0907093 Final line search alpha, max atom move = 6.31936e-07 5.73225e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051412 | 0.051412 | 0.051412 | 0.0 | 84.00 Neigh | 0.0052879 | 0.0052879 | 0.0052879 | 0.0 | 8.64 Comm | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.04 Other | | 0.003258 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13410 -515.71396 -515.71396 -146.88141 302.64957 -213.29264 -530.00117 -515.71396 0 13412 -515.71415 -515.71415 158.14516 215.83088 110.47129 148.13333 -515.71415 0 Loop time of 0.0265951 on 1 procs for 2 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 = -515.713963155 -515.714145029 -515.714145029 Force two-norm initial, final = 0.539227 0.283173 Force max component initial, final = 0.418995 0.170575 Final line search alpha, max atom move = 8.25405e-08 1.40794e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022064 | 0.022064 | 0.022064 | 0.0 | 82.96 Neigh | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 4.70 Comm | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002452 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13412 -515.76269 -515.76269 29.05184 522.35608 -54.735165 -380.4654 -515.76269 0 13420 -515.76679 -515.76679 228.24538 161.0717 -42.029351 565.69379 -515.76679 0 Loop time of 0.045881 on 1 procs for 8 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 = -515.762691832 -515.766788149 -515.766788149 Force two-norm initial, final = 0.592544 0.492425 Force max component initial, final = 0.412878 0.447216 Final line search alpha, max atom move = 4.70127e-08 2.10249e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040408 | 0.040408 | 0.040408 | 0.0 | 88.07 Neigh | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 4.18 Comm | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.00261 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13420 -515.7976 -515.7976 151.25908 461.63334 -200.10846 192.25238 -515.7976 0 13421 -515.7976 -515.7976 151.25908 461.63334 -200.10846 192.25238 -515.7976 0 Loop time of 0.037436 on 1 procs for 1 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.797604558 -515.797604558 -515.797604558 Force two-norm initial, final = 0.46112 0.46112 Force max component initial, final = 0.364806 0.364806 Final line search alpha, max atom move = 5.22839e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034518 | 0.034518 | 0.034518 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002222 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13421 -515.80256 -515.80256 135.57033 686.70907 -338.95882 58.960728 -515.80256 0 13422 -515.80256 -515.80256 135.57033 686.70907 -338.95882 58.960728 -515.80256 0 Loop time of 0.025806 on 1 procs for 1 steps with 116 atoms 108.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.802555185 -515.802555185 -515.802555185 Force two-norm initial, final = 0.635711 0.635711 Force max component initial, final = 0.542673 0.542673 Final line search alpha, max atom move = 1.75737e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022522 | 0.022522 | 0.022522 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.0025 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13422 -515.77907 -515.77907 182.34841 806.86309 -455.8042 195.98633 -515.77907 0 13423 -515.77907 -515.77907 182.34841 806.86309 -455.8042 195.98633 -515.77907 0 Loop time of 0.0209179 on 1 procs for 1 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 = -515.77906983 -515.77906983 -515.77906983 Force two-norm initial, final = 0.770724 0.770724 Force max component initial, final = 0.637624 0.637624 Final line search alpha, max atom move = 1.49567e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018384 | 0.018384 | 0.018384 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.12 Other | | 0.001916 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13423 -515.72666 -515.72666 305.93435 822.28357 -539.14971 634.6692 -515.72666 0 13424 -515.72666 -515.72666 305.93435 822.28357 -539.14971 634.6692 -515.72666 0 Loop time of 0.03845 on 1 procs for 1 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.726664488 -515.726664488 -515.726664488 Force two-norm initial, final = 0.956849 0.956849 Force max component initial, final = 0.64981 0.64981 Final line search alpha, max atom move = 7.3381e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036034 | 0.036034 | 0.036034 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Other | | 0.001812 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13424 -515.64686 -515.64686 524.37676 759.08271 -578.85385 1392.9014 -515.64686 0 13425 -515.64686 -515.64686 524.37676 759.08271 -578.85385 1392.9014 -515.64686 0 Loop time of 0.0494981 on 1 procs for 1 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 = -515.646864306 -515.646864306 -515.646864306 Force two-norm initial, final = 1.40531 1.40531 Force max component initial, final = 1.10074 1.10074 Final line search alpha, max atom move = 4.33196e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045555 | 0.045555 | 0.045555 | 0.0 | 92.03 Neigh | 0.001081 | 0.001081 | 0.001081 | 0.0 | 2.18 Comm | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.05 Other | | 0.002091 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13425 -515.54279 -515.54279 838.17811 633.42109 -576.71176 2457.825 -515.54279 0 13437 -515.55849 -515.55849 97.323666 57.892999 133.53265 100.54535 -515.55849 0 Loop time of 0.0372689 on 1 procs for 12 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.542789776 -515.558494104 -515.558494104 Force two-norm initial, final = 2.18671 0.152459 Force max component initial, final = 1.9423 0.105621 Final line search alpha, max atom move = 3.61168e-07 3.8147e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023556 | 0.023556 | 0.023556 | 0.0 | 63.21 Neigh | 0.009959 | 0.009959 | 0.009959 | 0.0 | 26.72 Comm | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.07 Other | | 0.002532 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13437 -515.44961 -515.44961 438.81813 -112.2047 164.40128 1264.2578 -515.44961 0 13445 -515.45443 -515.45443 117.69847 79.123701 112.54064 161.43108 -515.45443 0 Loop time of 0.0577841 on 1 procs for 8 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 = -515.449608362 -515.454432216 -515.454432216 Force two-norm initial, final = 1.08322 0.217255 Force max component initial, final = 0.999609 0.127625 Final line search alpha, max atom move = 1.4945e-07 1.90735e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046887 | 0.046887 | 0.046887 | 0.0 | 81.14 Neigh | 0.0060205 | 0.0060205 | 0.0060205 | 0.0 | 10.42 Comm | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.07 Other | | 0.00341 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13445 -515.34099 -515.34099 456.61599 -164.77544 143.22355 1391.3999 -515.34099 0 13455 -515.34891 -515.34891 770.15167 346.39448 842.81823 1121.2423 -515.34891 0 Loop time of 0.0674419 on 1 procs for 10 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 = -515.340993575 -515.348906216 -515.348906216 Force two-norm initial, final = 1.17605 1.14791 Force max component initial, final = 1.10043 0.886543 Final line search alpha, max atom move = 5.37861e-09 4.76837e-09 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048184 | 0.048184 | 0.048184 | 0.0 | 71.45 Neigh | 0.015254 | 0.015254 | 0.015254 | 0.0 | 22.62 Comm | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.03 Other | | 0.002695 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13455 -515.39367 -515.39367 591.8219 301.51837 948.22182 525.72551 -515.39367 0 13456 -515.39367 -515.39367 591.8219 301.51837 948.22182 525.72551 -515.39367 0 Loop time of 0.020658 on 1 procs for 1 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 = -515.393666715 -515.393666715 -515.393666715 Force two-norm initial, final = 0.898186 0.898186 Force max component initial, final = 0.749872 0.749872 Final line search alpha, max atom move = 1.27178e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018097 | 0.018097 | 0.018097 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001897 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13456 -515.28849 -515.28849 888.5671 15.594772 985.39244 1664.7141 -515.28849 0 13464 -515.29051 -515.29051 289.44694 321.33652 361.18897 185.81533 -515.29051 0 Loop time of 0.0772209 on 1 procs for 8 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.288493282 -515.29051171 -515.29051171 Force two-norm initial, final = 1.55107 0.434973 Force max component initial, final = 1.31649 0.285686 Final line search alpha, max atom move = 3.33819e-08 9.53674e-09 Iterations, force evaluations = 8 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055673 | 0.055673 | 0.055673 | 0.0 | 72.10 Neigh | 0.0059743 | 0.0059743 | 0.0059743 | 0.0 | 7.74 Comm | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.05 Other | | 0.01413 | | | 18.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13464 -515.18571 -515.18571 574.54852 25.354591 379.20916 1319.0818 -515.18571 0 13466 -515.18578 -515.18578 114.43705 -242.60701 6.4334765 579.48469 -515.18578 0 Loop time of 0.038964 on 1 procs for 2 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 = -515.185709245 -515.18577755 -515.18577755 Force two-norm initial, final = 1.16719 0.654883 Force max component initial, final = 1.04355 0.458468 Final line search alpha, max atom move = 2.08013e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026145 | 0.026145 | 0.026145 | 0.0 | 67.10 Neigh | 0.009819 | 0.009819 | 0.009819 | 0.0 | 25.20 Comm | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.06 Other | | 0.002162 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13466 -515.08522 -515.08522 398.56749 -488.35952 3.7583779 1680.3036 -515.08522 0 13500 -515.1139 -515.1139 -124.00693 -344.2191 388.44991 -416.25161 -515.1139 0 13503 -515.11412 -515.11412 9.1137353 28.867648 -75.052847 73.526406 -515.11412 0 Loop time of 0.097744 on 1 procs for 37 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 = -515.085219326 -515.114122718 -515.114122718 Force two-norm initial, final = 1.56114 0.143103 Force max component initial, final = 1.32966 0.0594125 Final line search alpha, max atom move = 5.78483e-07 3.43691e-08 Iterations, force evaluations = 37 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058709 | 0.058709 | 0.058709 | 0.0 | 60.06 Neigh | 0.022417 | 0.022417 | 0.022417 | 0.0 | 22.93 Comm | 0.011719 | 0.011719 | 0.011719 | 0.0 | 11.99 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.06 Other | | 0.004827 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13503 -515.03952 -515.03952 252.44837 -65.541586 -104.46189 927.34858 -515.03952 0 13519 -515.04434 -515.04434 31.73853 27.87789 65.72527 1.6124313 -515.04434 0 Loop time of 0.0441439 on 1 procs for 16 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 = -515.039523016 -515.044341706 -515.044341706 Force two-norm initial, final = 0.808704 0.113651 Force max component initial, final = 0.734187 0.0520518 Final line search alpha, max atom move = 7.16916e-07 3.73167e-08 Iterations, force evaluations = 16 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03074 | 0.03074 | 0.03074 | 0.0 | 69.64 Neigh | 0.0084448 | 0.0084448 | 0.0084448 | 0.0 | 19.13 Comm | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003341 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13519 -514.98965 -514.98965 230.18171 -8.8297473 27.483187 671.8917 -514.98965 0 13530 -514.98966 -514.98966 181.7478 -32.60596 0.47522456 577.37413 -514.98966 0 Loop time of 0.0864 on 1 procs for 11 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 = -514.989647078 -514.989662302 -514.989662302 Force two-norm initial, final = 0.554781 0.483594 Force max component initial, final = 0.532081 0.457231 Final line search alpha, max atom move = 4.17152e-08 1.90735e-08 Iterations, force evaluations = 11 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064922 | 0.064922 | 0.064922 | 0.0 | 75.14 Neigh | 0.011335 | 0.011335 | 0.011335 | 0.0 | 13.12 Comm | 0.0030119 | 0.0030119 | 0.0030119 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.08 Other | | 0.007059 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13530 -514.95152 -514.95152 326.01574 -60.181974 -37.232361 1075.4616 -514.95152 0 13545 -514.95729 -514.95729 152.81101 166.43213 -113.05114 405.05205 -514.95729 0 Loop time of 0.0467069 on 1 procs for 15 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.951520581 -514.95729326 -514.95729326 Force two-norm initial, final = 0.893815 0.391539 Force max component initial, final = 0.851697 0.320785 Final line search alpha, max atom move = 5.79052e-08 1.85751e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032222 | 0.032222 | 0.032222 | 0.0 | 68.99 Neigh | 0.0092304 | 0.0092304 | 0.0092304 | 0.0 | 19.76 Comm | 0.0017073 | 0.0017073 | 0.0017073 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.09 Other | | 0.003506 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13545 -514.9391 -514.9391 237.98934 156.89549 -139.02776 696.10031 -514.9391 0 13568 -514.94283 -514.94283 29.84222 -26.239512 42.631197 73.134976 -514.94283 0 Loop time of 0.056294 on 1 procs for 23 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 = -514.939097846 -514.942826703 -514.942826703 Force two-norm initial, final = 0.596977 0.08303 Force max component initial, final = 0.551422 0.0579317 Final line search alpha, max atom move = 1.31696e-06 7.62939e-08 Iterations, force evaluations = 23 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039581 | 0.039581 | 0.039581 | 0.0 | 70.31 Neigh | 0.010231 | 0.010231 | 0.010231 | 0.0 | 18.17 Comm | 0.0020294 | 0.0020294 | 0.0020294 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.09 Other | | 0.0044 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13568 -514.94164 -514.94164 66.498715 -9.7949327 35.077642 174.21344 -514.94164 0 13569 -514.94164 -514.94164 66.498715 -9.7949327 35.077642 174.21344 -514.94164 0 Loop time of 0.0202692 on 1 procs for 1 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 = -514.941643318 -514.941643318 -514.941643318 Force two-norm initial, final = 0.148517 0.148517 Force max component initial, final = 0.13803 0.13803 Final line search alpha, max atom move = 5.52736e-07 7.62939e-08 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016709 | 0.016709 | 0.016709 | 0.0 | 82.43 Neigh | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 5.72 Comm | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001771 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13569 -514.95687 -514.95687 53.440884 32.267082 46.280005 81.775564 -514.95687 0 13570 -514.95687 -514.95687 53.440884 32.267082 46.280005 81.775564 -514.95687 0 Loop time of 0.0146821 on 1 procs for 1 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.956867208 -514.956867208 -514.956867208 Force two-norm initial, final = 0.0998494 0.0998494 Force max component initial, final = 0.0647909 0.0647909 Final line search alpha, max atom move = 1.17754e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012036 | 0.012036 | 0.012036 | 0.0 | 81.98 Neigh | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 6.99 Comm | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.11 Other | | 0.001163 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13570 -514.98829 -514.98829 -19.416496 84.789698 70.325618 -213.3648 -514.98829 0 13572 -514.98836 -514.98836 36.862569 -13.674066 -9.3196066 133.58138 -514.98836 0 Loop time of 0.022332 on 1 procs for 2 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.988287171 -514.988357645 -514.988357645 Force two-norm initial, final = 0.237444 0.175856 Force max component initial, final = 0.169049 0.105847 Final line search alpha, max atom move = 3.81084e-07 4.03365e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018924 | 0.018924 | 0.018924 | 0.0 | 84.74 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 3.58 Comm | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001935 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13572 -515.03511 -515.03511 -101.88297 34.56968 18.245338 -358.46393 -515.03511 0 13592 -515.03818 -515.03818 48.356331 -4.0807269 106.49596 42.653764 -515.03818 0 Loop time of 0.0727589 on 1 procs for 20 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 = -515.035114797 -515.038184196 -515.038184196 Force two-norm initial, final = 0.399072 0.104823 Force max component initial, final = 0.284002 0.0843609 Final line search alpha, max atom move = 8.72368e-07 7.35937e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055105 | 0.055105 | 0.055105 | 0.0 | 75.74 Neigh | 0.011587 | 0.011587 | 0.011587 | 0.0 | 15.92 Comm | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.06 Other | | 0.004015 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13592 -515.10189 -515.10189 -155.15034 63.915715 127.10165 -656.46838 -515.10189 0 13597 -515.10363 -515.10363 500.55671 570.94105 357.19497 573.5341 -515.10363 0 Loop time of 0.0639079 on 1 procs for 5 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 = -515.101892239 -515.103632014 -515.103632014 Force two-norm initial, final = 0.578177 0.70601 Force max component initial, final = 0.519995 0.45427 Final line search alpha, max atom move = 1.47829e-08 6.71545e-09 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056733 | 0.056733 | 0.056733 | 0.0 | 88.77 Neigh | 0.0036108 | 0.0036108 | 0.0036108 | 0.0 | 5.65 Comm | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.04 Other | | 0.002524 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13597 -515.1798 -515.1798 262.81953 698.50149 364.18832 -274.23121 -515.1798 0 13600 -515.1809 -515.1809 612.523 883.6363 1631.3848 -677.45214 -515.1809 0 13608 -515.1845 -515.1845 13.947639 15.89656 -148.20976 174.15611 -515.1845 0 Loop time of 0.079057 on 1 procs for 11 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 = -515.1797977 -515.18450269 -515.18450269 Force two-norm initial, final = 0.723658 0.220495 Force max component initial, final = 0.553052 0.13793 Final line search alpha, max atom move = 1.38284e-07 1.90735e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062101 | 0.062101 | 0.062101 | 0.0 | 78.55 Neigh | 0.0057905 | 0.0057905 | 0.0057905 | 0.0 | 7.32 Comm | 0.0077999 | 0.0077999 | 0.0077999 | 0.0 | 9.87 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.05 Other | | 0.003308 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13608 -515.27036 -515.27036 -239.85725 228.0249 -158.39578 -789.20086 -515.27036 0 13611 -515.27073 -515.27073 174.6561 157.57254 131.10674 235.28903 -515.27073 0 Loop time of 0.046067 on 1 procs for 3 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 = -515.270364874 -515.270731152 -515.270731152 Force two-norm initial, final = 0.7521 0.431306 Force max component initial, final = 0.62487 0.186313 Final line search alpha, max atom move = 5.11868e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0411 | 0.0411 | 0.0411 | 0.0 | 89.22 Neigh | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 4.20 Comm | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.002167 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13611 -515.35555 -515.35555 -90.777057 377.38662 106.07717 -755.79496 -515.35555 0 13627 -515.37476 -515.37476 21.519631 24.23692 16.659114 23.662859 -515.37476 0 Loop time of 0.0913591 on 1 procs for 16 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 = -515.355553425 -515.374756969 -515.374756969 Force two-norm initial, final = 0.905572 0.140941 Force max component initial, final = 0.598275 0.0392308 Final line search alpha, max atom move = 4.97315e-07 1.95101e-08 Iterations, force evaluations = 16 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055406 | 0.055406 | 0.055406 | 0.0 | 60.65 Neigh | 0.030733 | 0.030733 | 0.030733 | 0.0 | 33.64 Comm | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.05 Other | | 0.003853 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13627 -515.46793 -515.46793 -303.3536 221.31049 -28.388109 -1102.9832 -515.46793 0 13634 -515.47351 -515.47351 104.23527 83.744044 134.86736 94.094416 -515.47351 0 Loop time of 0.06691 on 1 procs for 7 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.467934848 -515.473514384 -515.473514384 Force two-norm initial, final = 0.958642 0.221214 Force max component initial, final = 0.872797 0.10669 Final line search alpha, max atom move = 1.78774e-07 1.90735e-08 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060014 | 0.060014 | 0.060014 | 0.0 | 89.69 Neigh | 0.0027959 | 0.0027959 | 0.0027959 | 0.0 | 4.18 Comm | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.05 Other | | 0.002977 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13634 -515.56355 -515.56355 -248.25966 207.48735 86.366845 -1038.6332 -515.56355 0 13636 -515.56376 -515.56376 256.90618 290.79834 258.18311 221.73711 -515.56376 0 Loop time of 0.0587151 on 1 procs for 2 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.563551478 -515.563760756 -515.563760756 Force two-norm initial, final = 0.905467 0.489203 Force max component initial, final = 0.821593 0.229945 Final line search alpha, max atom move = 3.48547e-08 8.01466e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054704 | 0.054704 | 0.054704 | 0.0 | 93.17 Neigh | 0.001276 | 0.001276 | 0.001276 | 0.0 | 2.17 Comm | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.05 Other | | 0.002017 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13636 -515.63966 -515.63966 -66.047738 345.26485 229.11579 -772.52385 -515.63966 0 13667 -515.67467 -515.67467 57.567315 76.990577 77.3083 18.403068 -515.67467 0 Loop time of 0.0756099 on 1 procs for 31 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.639662075 -515.674668823 -515.674668823 Force two-norm initial, final = 0.889347 0.128629 Force max component initial, final = 0.610913 0.0611106 Final line search alpha, max atom move = 3.8585e-07 2.35795e-08 Iterations, force evaluations = 31 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047907 | 0.047907 | 0.047907 | 0.0 | 63.36 Neigh | 0.019916 | 0.019916 | 0.019916 | 0.0 | 26.34 Comm | 0.0023744 | 0.0023744 | 0.0023744 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.07 Other | | 0.005358 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13667 -515.74777 -515.74777 -234.54825 121.19276 90.880669 -915.71818 -515.74777 0 13669 -515.74803 -515.74803 217.70584 258.2421 243.19886 151.67658 -515.74803 0 Loop time of 0.018677 on 1 procs for 2 steps with 116 atoms 107.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.747768835 -515.748030661 -515.748030661 Force two-norm initial, final = 0.77881 0.401626 Force max component initial, final = 0.7238 0.204057 Final line search alpha, max atom move = 4.19793e-08 8.56616e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015954 | 0.015954 | 0.015954 | 0.0 | 85.42 Neigh | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 4.05 Comm | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001428 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13669 -515.79533 -515.79533 11.970707 225.65512 299.06663 -488.80964 -515.79533 0 13687 -515.81087 -515.81087 91.630173 169.17305 53.771193 51.946273 -515.81087 0 Loop time of 0.0392001 on 1 procs for 18 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.795332009 -515.810871096 -515.810871096 Force two-norm initial, final = 0.626668 0.24092 Force max component initial, final = 0.386263 0.133627 Final line search alpha, max atom move = 1.92486e-07 2.57213e-08 Iterations, force evaluations = 18 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029469 | 0.029469 | 0.029469 | 0.0 | 75.17 Neigh | 0.0053589 | 0.0053589 | 0.0053589 | 0.0 | 13.67 Comm | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.09 Other | | 0.003 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13687 -515.83452 -515.83452 -17.879013 44.073309 155.3392 -253.04955 -515.83452 0 13689 -515.83455 -515.83455 39.616775 -15.235737 -50.816906 184.90297 -515.83455 0 Loop time of 0.0226891 on 1 procs for 2 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.834515228 -515.834553154 -515.834553154 Force two-norm initial, final = 0.301927 0.23984 Force max component initial, final = 0.1999 0.146086 Final line search alpha, max atom move = 1.28454e-07 1.87652e-08 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019171 | 0.019171 | 0.019171 | 0.0 | 84.49 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 3.45 Comm | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.08 Other | | 0.00204 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13689 -515.82484 -515.82484 24.149105 -257.05459 77.858408 251.64349 -515.82484 0 13696 -515.82677 -515.82677 49.634174 71.170911 90.642545 -12.910935 -515.82677 0 Loop time of 0.028049 on 1 procs for 7 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 = -515.824839166 -515.826773258 -515.826773258 Force two-norm initial, final = 0.343699 0.154879 Force max component initial, final = 0.203056 0.0715995 Final line search alpha, max atom move = 4.60024e-07 3.29375e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022459 | 0.022459 | 0.022459 | 0.0 | 80.07 Neigh | 0.0022023 | 0.0022023 | 0.0022023 | 0.0 | 7.85 Comm | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.09 Other | | 0.002455 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13696 -515.78637 -515.78637 130.57087 -252.1986 243.86297 400.04824 -515.78637 0 13700 -515.78664 -515.78664 -140.48509 589.17209 -658.69681 -351.93055 -515.78664 0 13704 -515.78796 -515.78796 23.475287 43.702133 19.952518 6.771209 -515.78796 0 Loop time of 0.038444 on 1 procs for 8 steps with 116 atoms 104.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.786371983 -515.787964898 -515.787964898 Force two-norm initial, final = 0.459153 0.123455 Force max component initial, final = 0.316009 0.0345307 Final line search alpha, max atom move = 6.56771e-07 2.26788e-08 Iterations, force evaluations = 8 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029692 | 0.029692 | 0.029692 | 0.0 | 77.24 Neigh | 0.0041773 | 0.0041773 | 0.0041773 | 0.0 | 10.87 Comm | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 3.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.10 Other | | 0.003248 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13704 -515.72442 -515.72442 193.61235 -306.6138 193.98672 693.46413 -515.72442 0 13713 -515.72679 -515.72679 532.92642 134.04432 652.52499 812.20997 -515.72679 0 Loop time of 0.02685 on 1 procs for 9 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.724418231 -515.726791576 -515.726791576 Force two-norm initial, final = 0.644373 0.832836 Force max component initial, final = 0.547838 0.641527 Final line search alpha, max atom move = 9.1776e-09 5.88768e-09 Iterations, force evaluations = 9 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021488 | 0.021488 | 0.021488 | 0.0 | 80.03 Neigh | 0.0024071 | 0.0024071 | 0.0024071 | 0.0 | 8.96 Comm | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.09 Other | | 0.002051 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13713 -515.64795 -515.64795 766.62885 -226.20317 838.31471 1687.775 -515.64795 0 13719 -515.65033 -515.65033 606.36092 786.95871 -222.86759 1254.9916 -515.65033 0 Loop time of 0.033344 on 1 procs for 6 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 = -515.647954222 -515.650326646 -515.650326646 Force two-norm initial, final = 1.51921 1.19176 Force max component initial, final = 1.33314 0.991299 Final line search alpha, max atom move = 5.07935e-09 5.03516e-09 Iterations, force evaluations = 6 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026254 | 0.026254 | 0.026254 | 0.0 | 78.74 Neigh | 0.0030286 | 0.0030286 | 0.0030286 | 0.0 | 9.08 Comm | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.002927 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13719 -515.5664 -515.5664 868.78907 440.19897 -41.862422 2208.0307 -515.5664 0 13729 -515.56991 -515.56991 112.3997 151.51055 247.81203 -62.123495 -515.56991 0 Loop time of 0.0461462 on 1 procs for 10 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 = -515.566396848 -515.569914598 -515.569914598 Force two-norm initial, final = 1.79458 0.268347 Force max component initial, final = 1.74433 0.195921 Final line search alpha, max atom move = 8.75412e-08 1.71512e-08 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034075 | 0.034075 | 0.034075 | 0.0 | 73.84 Neigh | 0.00653 | 0.00653 | 0.00653 | 0.0 | 14.15 Comm | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.08 Other | | 0.00392 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13729 -515.48824 -515.48824 397.77796 -129.01875 419.71414 902.63848 -515.48824 0 13731 -515.48827 -515.48827 205.99765 -214.59456 234.28577 598.30175 -515.48827 0 Loop time of 0.026474 on 1 procs for 2 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.488239568 -515.488270066 -515.488270066 Force two-norm initial, final = 0.841732 0.604696 Force max component initial, final = 0.713425 0.472897 Final line search alpha, max atom move = 2.01667e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02108 | 0.02108 | 0.02108 | 0.0 | 79.63 Neigh | 0.0022302 | 0.0022302 | 0.0022302 | 0.0 | 8.42 Comm | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.11 Other | | 0.002293 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13731 -515.41188 -515.41188 513.88079 -407.61513 401.84131 1547.4162 -515.41188 0 13769 -515.42864 -515.42864 177.16274 -31.596663 629.76677 -66.681873 -515.42864 0 Loop time of 0.0837488 on 1 procs for 38 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 = -515.411875391 -515.428641582 -515.428641582 Force two-norm initial, final = 1.39795 0.50721 Force max component initial, final = 1.22318 0.498051 Final line search alpha, max atom move = 3.82963e-08 1.90735e-08 Iterations, force evaluations = 38 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066097 | 0.066097 | 0.066097 | 0.0 | 78.92 Neigh | 0.0075955 | 0.0075955 | 0.0075955 | 0.0 | 9.07 Comm | 0.00266 | 0.00266 | 0.00266 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.09 Other | | 0.007319 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13769 -515.37271 -515.37271 448.99238 -111.68467 748.22347 710.43834 -515.37271 0 13770 -515.37271 -515.37271 448.99238 -111.68467 748.22347 710.43834 -515.37271 0 Loop time of 0.019882 on 1 procs for 1 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 = -515.372710522 -515.372710522 -515.372710522 Force two-norm initial, final = 0.842635 0.842635 Force max component initial, final = 0.59166 0.59166 Final line search alpha, max atom move = 1.61186e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016767 | 0.016767 | 0.016767 | 0.0 | 84.33 Neigh | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 4.00 Comm | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.001693 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13770 -515.32976 -515.32976 678.18628 -162.8646 844.09869 1353.3248 -515.32976 0 13772 -515.32984 -515.32984 216.24914 -388.62905 359.42805 677.9484 -515.32984 0 Loop time of 0.0221832 on 1 procs for 2 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 = -515.32975626 -515.32984348 -515.32984348 Force two-norm initial, final = 1.30994 0.755596 Force max component initial, final = 1.07015 0.536137 Final line search alpha, max atom move = 1.77879e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018084 | 0.018084 | 0.018084 | 0.0 | 81.52 Neigh | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 7.15 Comm | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.08 Other | | 0.001809 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13772 -515.30153 -515.30153 380.20453 -422.23 421.56003 1141.2836 -515.30153 0 13781 -515.3076 -515.3076 22.805216 -78.625046 -35.147725 182.18842 -515.3076 0 Loop time of 0.0366719 on 1 procs for 9 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 = -515.301525729 -515.307597076 -515.307597076 Force two-norm initial, final = 1.10261 0.287346 Force max component initial, final = 0.902709 0.144109 Final line search alpha, max atom move = 1.05974e-07 1.52719e-08 Iterations, force evaluations = 9 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02889 | 0.02889 | 0.02889 | 0.0 | 78.78 Neigh | 0.003274 | 0.003274 | 0.003274 | 0.0 | 8.93 Comm | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.11 Other | | 0.003282 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13781 -515.29601 -515.29601 117.97327 -83.944779 -14.729072 452.59367 -515.29601 0 13782 -515.29601 -515.29601 117.97327 -83.944779 -14.729072 452.59367 -515.29601 0 Loop time of 0.022794 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.296009304 -515.296009304 -515.296009304 Force two-norm initial, final = 0.433321 0.433321 Force max component initial, final = 0.358097 0.358097 Final line search alpha, max atom move = 5.32634e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019177 | 0.019177 | 0.019177 | 0.0 | 84.13 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 3.55 Comm | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.002076 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13782 -515.29834 -515.29834 154.93779 -54.479013 -24.632051 543.92442 -515.29834 0 13783 -515.29834 -515.29834 154.93779 -54.479013 -24.632051 543.92442 -515.29834 0 Loop time of 0.0231619 on 1 procs for 1 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.298342285 -515.298342285 -515.298342285 Force two-norm initial, final = 0.499486 0.499486 Force max component initial, final = 0.430359 0.430359 Final line search alpha, max atom move = 4.43199e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019059 | 0.019059 | 0.019059 | 0.0 | 82.28 Neigh | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 5.23 Comm | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.002128 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13783 -515.31479 -515.31479 131.76828 3.0088365 -63.613594 455.9096 -515.31479 0 13784 -515.31479 -515.31479 131.76828 3.0088365 -63.613594 455.9096 -515.31479 0 Loop time of 0.0164108 on 1 procs for 1 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 = -515.314792962 -515.314792962 -515.314792962 Force two-norm initial, final = 0.462602 0.462602 Force max component initial, final = 0.360721 0.360721 Final line search alpha, max atom move = 5.2876e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013828 | 0.013828 | 0.013828 | 0.0 | 84.26 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 4.73 Comm | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001272 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13784 -515.34519 -515.34519 45.138683 75.267323 -128.57343 188.72216 -515.34519 0 13789 -515.34897 -515.34897 245.53811 55.11368 158.2099 523.29074 -515.34897 0 Loop time of 0.0256541 on 1 procs for 5 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 = -515.345185127 -515.348971369 -515.348971369 Force two-norm initial, final = 0.406185 0.455396 Force max component initial, final = 0.149319 0.413998 Final line search alpha, max atom move = 4.42966e-08 1.83387e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020468 | 0.020468 | 0.020468 | 0.0 | 79.79 Neigh | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 8.39 Comm | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.12 Other | | 0.002145 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13789 -515.39486 -515.39486 94.26901 148.5681 62.786124 71.452809 -515.39486 0 13790 -515.39486 -515.39486 94.26901 148.5681 62.786124 71.452809 -515.39486 0 Loop time of 0.017565 on 1 procs for 1 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.394862729 -515.394862729 -515.394862729 Force two-norm initial, final = 0.203947 0.203947 Force max component initial, final = 0.11753 0.11753 Final line search alpha, max atom move = 1.62286e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01548 | 0.01548 | 0.01548 | 0.0 | 88.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001561 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13790 -515.45204 -515.45204 -86.289644 290.86917 -45.213211 -504.52489 -515.45204 0 13792 -515.45233 -515.45233 152.20359 73.228043 93.05001 290.33271 -515.45233 0 Loop time of 0.024709 on 1 procs for 2 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 = -515.45203777 -515.45233456 -515.45233456 Force two-norm initial, final = 0.547083 0.38162 Force max component initial, final = 0.399122 0.229708 Final line search alpha, max atom move = 5.71588e-08 1.31298e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020422 | 0.020422 | 0.020422 | 0.0 | 82.65 Neigh | 0.001164 | 0.001164 | 0.001164 | 0.0 | 4.71 Comm | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.002298 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13792 -515.51654 -515.51654 -33.354866 282.1762 -22.008961 -360.23184 -515.51654 0 13800 -515.52418 -515.52418 -82.928551 -867.77085 -38.830053 657.81525 -515.52418 0 13808 -515.52508 -515.52508 36.11442 36.31637 34.932309 37.094582 -515.52508 0 Loop time of 0.035584 on 1 procs for 16 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.516542148 -515.525083336 -515.525083336 Force two-norm initial, final = 0.594769 0.0710765 Force max component initial, final = 0.284934 0.0293408 Final line search alpha, max atom move = 1.6531e-06 4.85031e-08 Iterations, force evaluations = 16 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026292 | 0.026292 | 0.026292 | 0.0 | 73.89 Neigh | 0.0052233 | 0.0052233 | 0.0052233 | 0.0 | 14.68 Comm | 0.00125 | 0.00125 | 0.00125 | 0.0 | 3.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.11 Other | | 0.002764 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13808 -515.59692 -515.59692 -162.12044 323.02899 -108.79171 -700.5986 -515.59692 0 13810 -515.59721 -515.59721 174.27894 220.45621 134.04911 168.33148 -515.59721 0 Loop time of 0.02105 on 1 procs for 2 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.596922848 -515.59720803 -515.59720803 Force two-norm initial, final = 0.653035 0.325537 Force max component initial, final = 0.554048 0.174284 Final line search alpha, max atom move = 8.1948e-08 1.42823e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018005 | 0.018005 | 0.018005 | 0.0 | 85.53 Neigh | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 3.61 Comm | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001663 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13810 -515.66353 -515.66353 -20.03728 494.00562 -12.002682 -542.11478 -515.66353 0 13817 -515.66972 -515.66972 141.25082 131.44135 279.10601 13.205094 -515.66972 0 Loop time of 0.027616 on 1 procs for 7 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.663525455 -515.6697248 -515.6697248 Force two-norm initial, final = 0.707313 0.282459 Force max component initial, final = 0.428632 0.220671 Final line search alpha, max atom move = 1.13474e-07 2.50405e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023452 | 0.023452 | 0.023452 | 0.0 | 84.92 Neigh | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 2.77 Comm | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.11 Other | | 0.002537 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13817 -515.72865 -515.72865 -33.803505 414.18764 128.01502 -643.61317 -515.72865 0 13819 -515.72885 -515.72885 36.981974 -1.6462239 -23.564158 136.1563 -515.72885 0 Loop time of 0.0210011 on 1 procs for 2 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 = -515.728648896 -515.72884508 -515.72884508 Force two-norm initial, final = 0.656667 0.258907 Force max component initial, final = 0.50878 0.10766 Final line search alpha, max atom move = 1.86338e-07 2.00612e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017923 | 0.017923 | 0.017923 | 0.0 | 85.34 Neigh | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 3.52 Comm | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.0017 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13819 -515.76894 -515.76894 -87.222694 247.97054 -159.55725 -350.08137 -515.76894 0 13820 -515.76894 -515.76894 -87.222694 247.97054 -159.55725 -350.08137 -515.76894 0 Loop time of 0.0277438 on 1 procs for 1 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 = -515.768940202 -515.768940202 -515.768940202 Force two-norm initial, final = 0.491837 0.491837 Force max component initial, final = 0.276728 0.276728 Final line search alpha, max atom move = 3.44625e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023288 | 0.023288 | 0.023288 | 0.0 | 83.94 Neigh | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 4.14 Comm | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.10 Other | | 0.002463 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13820 -515.78538 -515.78538 -149.70765 436.93553 -274.608 -611.45047 -515.78538 0 13822 -515.78538 -515.78538 255.08957 182.27524 202.30035 380.69311 -515.78538 0 Loop time of 0.0255971 on 1 procs for 2 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 = -515.785377481 -515.785378197 -515.785378197 Force two-norm initial, final = 0.735832 0.528265 Force max component initial, final = 0.483332 0.300951 Final line search alpha, max atom move = 3.02975e-08 9.11809e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021196 | 0.021196 | 0.021196 | 0.0 | 82.81 Neigh | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 4.61 Comm | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.09 Other | | 0.00242 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13822 -515.77542 -515.77542 255.29393 278.9846 111.38341 375.51378 -515.77542 0 13823 -515.77542 -515.77542 255.29393 278.9846 111.38341 375.51378 -515.77542 0 Loop time of 0.02613 on 1 procs for 1 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 = -515.775421629 -515.775421629 -515.775421629 Force two-norm initial, final = 0.519539 0.519539 Force max component initial, final = 0.296761 0.296761 Final line search alpha, max atom move = 3.21361e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02163 | 0.02163 | 0.02163 | 0.0 | 82.78 Neigh | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 4.62 Comm | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.002475 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13823 -515.7382 -515.7382 327.71808 277.43847 52.388318 653.32745 -515.7382 0 13824 -515.7382 -515.7382 327.71808 277.43847 52.388318 653.32745 -515.7382 0 Loop time of 0.0235178 on 1 procs for 1 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 = -515.738204463 -515.738204463 -515.738204463 Force two-norm initial, final = 0.624537 0.624537 Force max component initial, final = 0.516312 0.516312 Final line search alpha, max atom move = 1.84709e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018122 | 0.018122 | 0.018122 | 0.0 | 77.06 Neigh | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 4.93 Comm | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.003516 | | | 14.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13824 -515.675 -515.675 488.67428 201.02959 34.653664 1230.3396 -515.675 0 13826 -515.67506 -515.67506 121.48563 -63.698214 -178.94922 607.10434 -515.67506 0 Loop time of 0.029846 on 1 procs for 2 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 = -515.67499911 -515.675058053 -515.675058053 Force two-norm initial, final = 1.00464 0.538738 Force max component initial, final = 0.972313 0.479799 Final line search alpha, max atom move = 3.97531e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020391 | 0.020391 | 0.020391 | 0.0 | 68.32 Neigh | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 6.62 Comm | 0.0051765 | 0.0051765 | 0.0051765 | 0.0 | 17.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002275 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13826 -515.58886 -515.58886 379.37552 -190.13666 -153.65844 1481.9216 -515.58886 0 13829 -515.58926 -515.58926 206.06198 258.12957 263.67815 96.378208 -515.58926 0 Loop time of 0.028713 on 1 procs for 3 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 = -515.588857309 -515.589261843 -515.589261843 Force two-norm initial, final = 1.231 0.438084 Force max component initial, final = 1.17138 0.208488 Final line search alpha, max atom move = 4.36531e-08 9.10113e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022212 | 0.022212 | 0.022212 | 0.0 | 77.36 Neigh | 0.0030797 | 0.0030797 | 0.0030797 | 0.0 | 10.73 Comm | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002379 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13829 -515.48453 -515.48453 536.13616 75.247932 316.85179 1216.3088 -515.48453 0 13830 -515.48453 -515.48453 536.13616 75.247932 316.85179 1216.3088 -515.48453 0 Loop time of 0.0276341 on 1 procs for 1 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.484526064 -515.484526064 -515.484526064 Force two-norm initial, final = 1.16771 1.16771 Force max component initial, final = 0.961531 0.961531 Final line search alpha, max atom move = 4.95914e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022927 | 0.022927 | 0.022927 | 0.0 | 82.97 Neigh | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 4.31 Comm | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002652 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13830 -515.36519 -515.36519 900.57627 -189.94213 375.31918 2516.3518 -515.36519 0 13842 -515.39143 -515.39143 89.328866 119.45144 63.63247 84.902691 -515.39143 0 Loop time of 0.0345831 on 1 procs for 12 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.365192611 -515.391428823 -515.391428823 Force two-norm initial, final = 2.23701 0.172117 Force max component initial, final = 1.98926 0.094513 Final line search alpha, max atom move = 3.61987e-07 3.42124e-08 Iterations, force evaluations = 12 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024791 | 0.024791 | 0.024791 | 0.0 | 71.68 Neigh | 0.0058794 | 0.0058794 | 0.0058794 | 0.0 | 17.00 Comm | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002642 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13842 -515.43965 -515.43965 -110.44116 64.297879 165.39168 -561.01304 -515.43965 0 13844 -515.43983 -515.43983 103.21301 106.98609 131.12601 71.526916 -515.43983 0 Loop time of 0.0158219 on 1 procs for 2 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.439645178 -515.439826756 -515.439826756 Force two-norm initial, final = 0.478586 0.182631 Force max component initial, final = 0.443767 0.103703 Final line search alpha, max atom move = 3.18292e-07 3.30077e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013315 | 0.013315 | 0.013315 | 0.0 | 84.16 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 4.95 Comm | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.09 Other | | 0.001206 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13844 -515.33857 -515.33857 396.65169 -180.45678 188.6537 1181.7581 -515.33857 0 13851 -515.34057 -515.34057 105.02598 130.92524 93.638414 90.514272 -515.34057 0 Loop time of 0.0264702 on 1 procs for 7 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.338571991 -515.340572973 -515.340572973 Force two-norm initial, final = 0.989439 0.191889 Force max component initial, final = 0.934666 0.103592 Final line search alpha, max atom move = 3.20485e-07 3.31998e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020436 | 0.020436 | 0.020436 | 0.0 | 77.20 Neigh | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 7.28 Comm | 0.001982 | 0.001982 | 0.001982 | 0.0 | 7.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.08 Other | | 0.002105 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13851 -515.24154 -515.24154 379.41921 -163.05496 124.05056 1177.262 -515.24154 0 13868 -515.24768 -515.24768 102.57368 182.25077 118.84169 6.6285957 -515.24768 0 Loop time of 0.0435851 on 1 procs for 17 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.241539334 -515.247683162 -515.247683162 Force two-norm initial, final = 0.989876 0.209863 Force max component initial, final = 0.931321 0.144241 Final line search alpha, max atom move = 2.64466e-07 3.8147e-08 Iterations, force evaluations = 17 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031699 | 0.031699 | 0.031699 | 0.0 | 72.73 Neigh | 0.0069482 | 0.0069482 | 0.0069482 | 0.0 | 15.94 Comm | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.08 Other | | 0.003355 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13868 -515.16077 -515.16077 358.70167 -20.732519 119.11078 977.72674 -515.16077 0 13890 -515.16574 -515.16574 88.58738 97.428135 73.615964 94.71804 -515.16574 0 Loop time of 0.122422 on 1 procs for 22 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 = -515.160772701 -515.165742872 -515.165742872 Force two-norm initial, final = 0.825681 0.171444 Force max component initial, final = 0.7737 0.0771208 Final line search alpha, max atom move = 2.4381e-07 1.88029e-08 Iterations, force evaluations = 22 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093518 | 0.093518 | 0.093518 | 0.0 | 76.39 Neigh | 0.009562 | 0.009562 | 0.009562 | 0.0 | 7.81 Comm | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.05 Other | | 0.01712 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13890 -515.09328 -515.09328 325.89101 -13.093989 49.43223 941.3348 -515.09328 0 13900 -515.09699 -515.09699 -22.34671 19.493419 21.162981 -107.69653 -515.09699 0 13918 -515.10045 -515.10045 70.344369 202.33524 -200.99346 209.69133 -515.10045 0 Loop time of 0.122413 on 1 procs for 28 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 = -515.093279989 -515.100445869 -515.100445869 Force two-norm initial, final = 0.807886 0.289154 Force max component initial, final = 0.745081 0.165979 Final line search alpha, max atom move = 9.94617e-08 1.65085e-08 Iterations, force evaluations = 28 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088048 | 0.088048 | 0.088048 | 0.0 | 71.93 Neigh | 0.011701 | 0.011701 | 0.011701 | 0.0 | 9.56 Comm | 0.017892 | 0.017892 | 0.017892 | 0.0 | 14.62 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.04 Other | | 0.004702 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13918 -515.04715 -515.04715 262.08465 148.57004 -240.15082 877.83472 -515.04715 0 13930 -515.04947 -515.04947 97.525264 42.967012 223.82125 25.787533 -515.04947 0 Loop time of 0.078018 on 1 procs for 12 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.047149397 -515.049468228 -515.049468228 Force two-norm initial, final = 0.762564 0.195236 Force max component initial, final = 0.695005 0.177275 Final line search alpha, max atom move = 2.82134e-07 5.00153e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052398 | 0.052398 | 0.052398 | 0.0 | 67.16 Neigh | 0.0058079 | 0.0058079 | 0.0058079 | 0.0 | 7.44 Comm | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.04 Other | | 0.01848 | | | 23.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13930 -515.01425 -515.01425 232.55911 5.3464304 182.24086 510.09003 -515.01425 0 13936 -515.01525 -515.01525 73.654525 210.73908 -246.23301 256.4575 -515.01525 0 Loop time of 0.0624599 on 1 procs for 6 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 = -515.014252319 -515.015249177 -515.015249177 Force two-norm initial, final = 0.461267 0.344079 Force max component initial, final = 0.403921 0.203098 Final line search alpha, max atom move = 9.39129e-08 1.90735e-08 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055708 | 0.055708 | 0.055708 | 0.0 | 89.19 Neigh | 0.0026858 | 0.0026858 | 0.0026858 | 0.0 | 4.30 Comm | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.05 Other | | 0.002908 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13936 -514.99739 -514.99739 156.45787 193.61784 -276.1352 551.89096 -514.99739 0 13937 -514.99739 -514.99739 156.45787 193.61784 -276.1352 551.89096 -514.99739 0 Loop time of 0.037658 on 1 procs for 1 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.997394491 -514.997394491 -514.997394491 Force two-norm initial, final = 0.523338 0.523338 Force max component initial, final = 0.437086 0.437086 Final line search alpha, max atom move = 4.36379e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034904 | 0.034904 | 0.034904 | 0.0 | 92.69 Neigh | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 2.05 Comm | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Other | | 0.001437 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13937 -514.9958 -514.9958 197.41438 208.94603 -282.15282 665.44994 -514.9958 0 13962 -515.00046 -515.00046 358.56529 23.675289 525.1137 526.9069 -515.00046 0 Loop time of 0.0577931 on 1 procs for 25 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 = -514.995803087 -515.000459472 -515.000459472 Force two-norm initial, final = 0.607009 0.593758 Force max component initial, final = 0.527022 0.417264 Final line search alpha, max atom move = 2.31277e-08 9.65037e-09 Iterations, force evaluations = 25 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042336 | 0.042336 | 0.042336 | 0.0 | 73.25 Neigh | 0.0087223 | 0.0087223 | 0.0087223 | 0.0 | 15.09 Comm | 0.0020134 | 0.0020134 | 0.0020134 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.07 Other | | 0.004679 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13962 -515.0148 -515.0148 360.56138 74.91017 545.52459 461.24939 -515.0148 0 13963 -515.0148 -515.0148 360.56138 74.91017 545.52459 461.24939 -515.0148 0 Loop time of 0.0260482 on 1 procs for 1 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 = -515.014800357 -515.014800357 -515.014800357 Force two-norm initial, final = 0.575975 0.575975 Force max component initial, final = 0.432071 0.432071 Final line search alpha, max atom move = 2.20722e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021571 | 0.021571 | 0.021571 | 0.0 | 82.81 Neigh | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 4.56 Comm | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.08 Other | | 0.00241 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13963 -515.04445 -515.04445 310.27455 142.45997 582.44163 205.92205 -515.04445 0 13964 -515.04445 -515.04445 310.27455 142.45997 582.44163 205.92205 -515.04445 0 Loop time of 0.0206192 on 1 procs for 1 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 = -515.044449531 -515.044449531 -515.044449531 Force two-norm initial, final = 0.527785 0.527785 Force max component initial, final = 0.46131 0.46131 Final line search alpha, max atom move = 4.13464e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018121 | 0.018121 | 0.018121 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.08 Other | | 0.001879 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13964 -515.08879 -515.08879 196.15923 207.31526 621.90659 -240.74417 -515.08879 0 13974 -515.09267 -515.09267 117.45759 217.77582 35.542926 99.054028 -515.09267 0 Loop time of 0.031333 on 1 procs for 10 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.088792739 -515.092673181 -515.092673181 Force two-norm initial, final = 0.624613 0.210793 Force max component initial, final = 0.492567 0.172489 Final line search alpha, max atom move = 1.86491e-07 3.21677e-08 Iterations, force evaluations = 10 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024248 | 0.024248 | 0.024248 | 0.0 | 77.39 Neigh | 0.0035682 | 0.0035682 | 0.0035682 | 0.0 | 11.39 Comm | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.11 Other | | 0.002458 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13974 -515.15464 -515.15464 -63.938767 307.11405 60.980358 -559.91071 -515.15464 0 13986 -515.15627 -515.15627 264.40439 205.39064 338.04126 249.78127 -515.15627 0 Loop time of 0.0313458 on 1 procs for 12 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.154639716 -515.156270401 -515.156270401 Force two-norm initial, final = 0.532303 0.391918 Force max component initial, final = 0.443416 0.267658 Final line search alpha, max atom move = 6.19345e-08 1.65773e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02561 | 0.02561 | 0.02561 | 0.0 | 81.70 Neigh | 0.0023735 | 0.0023735 | 0.0023735 | 0.0 | 7.57 Comm | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.09 Other | | 0.002395 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13986 -515.23201 -515.23201 46.217628 363.80194 344.57379 -569.72284 -515.23201 0 14000 -515.23536 -515.23536 54.645043 14.90142 329.62683 -180.59312 -515.23536 0 14004 -515.23581 -515.23581 18.335563 39.427368 -27.034466 42.613789 -515.23581 0 Loop time of 0.0522351 on 1 procs for 18 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 = -515.23201394 -515.235814184 -515.235814184 Force two-norm initial, final = 0.626099 0.0734143 Force max component initial, final = 0.451059 0.033744 Final line search alpha, max atom move = 2.16113e-06 7.29251e-08 Iterations, force evaluations = 18 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037958 | 0.037958 | 0.037958 | 0.0 | 72.67 Neigh | 0.0084119 | 0.0084119 | 0.0084119 | 0.0 | 16.10 Comm | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 3.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.08 Other | | 0.004028 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 16 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14004 -515.32136 -515.32136 -224.40603 272.59362 -48.402334 -897.40938 -515.32136 0 14016 -515.32475 -515.32475 103.01337 52.554022 154.51547 101.97062 -515.32475 0 Loop time of 0.089613 on 1 procs for 12 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.32135921 -515.324747952 -515.324747952 Force two-norm initial, final = 0.783123 0.179668 Force max component initial, final = 0.710403 0.122289 Final line search alpha, max atom move = 2.59264e-07 3.17052e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072215 | 0.072215 | 0.072215 | 0.0 | 80.58 Neigh | 0.013223 | 0.013223 | 0.013223 | 0.0 | 14.76 Comm | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 | 0.0 | 0.04 Other | | 0.002967 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14016 -515.41492 -515.41492 -172.80519 299.79751 108.24221 -926.4553 -515.41492 0 14023 -515.41795 -515.41795 102.76233 95.464067 131.83342 80.989506 -515.41795 0 Loop time of 0.0493522 on 1 procs for 7 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 = -515.414923485 -515.417947475 -515.417947475 Force two-norm initial, final = 0.827962 0.197884 Force max component initial, final = 0.733168 0.104305 Final line search alpha, max atom move = 3.05094e-07 3.18228e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033381 | 0.033381 | 0.033381 | 0.0 | 67.64 Neigh | 0.00317 | 0.00317 | 0.00317 | 0.0 | 6.42 Comm | 0.010691 | 0.010691 | 0.010691 | 0.0 | 21.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.06 Other | | 0.002077 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14023 -515.50686 -515.50686 -211.81694 286.5903 64.84306 -986.88417 -515.50686 0 14025 -515.50707 -515.50707 222.48201 257.81492 207.51014 202.12097 -515.50707 0 Loop time of 0.0471461 on 1 procs for 2 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.506855388 -515.507070793 -515.507070793 Force two-norm initial, final = 0.868367 0.430005 Force max component initial, final = 0.780804 0.203903 Final line search alpha, max atom move = 3.76378e-08 7.67445e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044199 | 0.044199 | 0.044199 | 0.0 | 93.75 Neigh | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 1.78 Comm | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Other | | 0.001524 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14025 -515.58542 -515.58542 -89.708536 374.77912 142.02183 -785.92657 -515.58542 0 14033 -515.59848 -515.59848 331.47453 223.68821 426.74043 343.99494 -515.59848 0 Loop time of 0.0552788 on 1 procs for 8 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 = -515.585421882 -515.598476917 -515.598476917 Force two-norm initial, final = 0.87662 0.532963 Force max component initial, final = 0.621652 0.337449 Final line search alpha, max atom move = 4.08429e-08 1.37824e-08 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051204 | 0.051204 | 0.051204 | 0.0 | 92.63 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 1.40 Comm | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Other | | 0.002409 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14033 -515.67056 -515.67056 37.02327 310.66138 382.44045 -582.03202 -515.67056 0 14052 -515.69001 -515.69001 85.508947 68.005242 45.527466 142.99413 -515.69001 0 Loop time of 0.0779769 on 1 procs for 19 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 = -515.670555736 -515.690010407 -515.690010407 Force two-norm initial, final = 0.713367 0.232189 Force max component initial, final = 0.460186 0.113078 Final line search alpha, max atom move = 1.68675e-07 1.90735e-08 Iterations, force evaluations = 19 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069435 | 0.069435 | 0.069435 | 0.0 | 89.05 Neigh | 0.0040462 | 0.0040462 | 0.0040462 | 0.0 | 5.19 Comm | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.04 Other | | 0.003162 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14052 -515.75062 -515.75062 -155.68136 133.60016 41.983521 -642.62777 -515.75062 0 14054 -515.75072 -515.75072 163.72156 186.25816 161.24937 143.65714 -515.75072 0 Loop time of 0.0320251 on 1 procs for 2 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.750616331 -515.750715676 -515.750715676 Force two-norm initial, final = 0.560778 0.308963 Force max component initial, final = 0.507946 0.147187 Final line search alpha, max atom move = 1.07729e-07 1.58563e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028721 | 0.028721 | 0.028721 | 0.0 | 89.68 Neigh | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 3.67 Comm | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.05 Other | | 0.001535 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14054 -515.78477 -515.78477 4.0804749 167.88991 196.85694 -352.50543 -515.78477 0 14055 -515.78477 -515.78477 4.0804749 167.88991 196.85694 -352.50543 -515.78477 0 Loop time of 0.0539079 on 1 procs for 1 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.784765324 -515.784765324 -515.784765324 Force two-norm initial, final = 0.444783 0.444783 Force max component initial, final = 0.278576 0.278576 Final line search alpha, max atom move = 3.42339e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051104 | 0.051104 | 0.051104 | 0.0 | 94.80 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 1.43 Comm | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.001454 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14055 -515.79059 -515.79059 -73.572975 49.573025 266.17164 -536.4636 -515.79059 0 14057 -515.7907 -515.7907 131.09514 64.098721 43.641982 285.54472 -515.7907 0 Loop time of 0.036211 on 1 procs for 2 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.79059479 -515.790704689 -515.790704689 Force two-norm initial, final = 0.561467 0.380165 Force max component initial, final = 0.423953 0.225698 Final line search alpha, max atom move = 7.41044e-08 1.67252e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017331 | 0.017331 | 0.017331 | 0.0 | 47.86 Neigh | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 2.78 Comm | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Other | | 0.01671 | | | 46.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14057 -515.76885 -515.76885 142.82017 -138.16266 142.32365 424.29953 -515.76885 0 14071 -515.77936 -515.77936 220.02706 111.2497 164.66299 384.1685 -515.77936 0 Loop time of 0.0702901 on 1 procs for 14 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 = -515.768849406 -515.779356093 -515.779356093 Force two-norm initial, final = 0.454452 0.38868 Force max component initial, final = 0.335273 0.303532 Final line search alpha, max atom move = 5.08402e-08 1.54316e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062668 | 0.062668 | 0.062668 | 0.0 | 89.16 Neigh | 0.003871 | 0.003871 | 0.003871 | 0.0 | 5.51 Comm | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.04 Other | | 0.002579 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14071 -515.72967 -515.72967 339.40958 -156.02309 293.69601 880.55582 -515.72967 0 14083 -515.73219 -515.73219 340.99058 673.94362 111.97277 237.05535 -515.73219 0 Loop time of 0.0697069 on 1 procs for 12 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 = -515.729669923 -515.732191699 -515.732191699 Force two-norm initial, final = 0.767662 0.586666 Force max component initial, final = 0.695686 0.532657 Final line search alpha, max atom move = 3.58082e-08 1.90735e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060858 | 0.060858 | 0.060858 | 0.0 | 87.31 Neigh | 0.005302 | 0.005302 | 0.005302 | 0.0 | 7.61 Comm | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.05 Other | | 0.0025 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14083 -515.66112 -515.66112 547.80884 376.03035 262.12251 1005.2737 -515.66112 0 14092 -515.66418 -515.66418 247.91351 219.91679 440.53404 83.289709 -515.66418 0 Loop time of 0.0614271 on 1 procs for 9 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.661118479 -515.664182859 -515.664182859 Force two-norm initial, final = 0.914785 0.408257 Force max component initial, final = 0.794221 0.348163 Final line search alpha, max atom move = 5.38453e-08 1.87469e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047393 | 0.047393 | 0.047393 | 0.0 | 77.15 Neigh | 0.010039 | 0.010039 | 0.010039 | 0.0 | 16.34 Comm | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.002738 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14092 -515.58085 -515.58085 500.68127 -100.13814 591.05869 1011.1233 -515.58085 0 14100 -515.58373 -515.58373 75.937184 -17.472496 208.13102 37.153025 -515.58373 0 Loop time of 0.0539899 on 1 procs for 8 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 = -515.580854038 -515.583731676 -515.583731676 Force two-norm initial, final = 0.978431 0.205744 Force max component initial, final = 0.799011 0.164497 Final line search alpha, max atom move = 2.37728e-07 3.91057e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041368 | 0.041368 | 0.041368 | 0.0 | 76.62 Neigh | 0.0070543 | 0.0070543 | 0.0070543 | 0.0 | 13.07 Comm | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.004635 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14100 -515.49728 -515.49728 344.31904 -338.63467 347.51871 1024.0731 -515.49728 0 14107 -515.50068 -515.50068 43.449369 -20.499469 177.15968 -26.312102 -515.50068 0 Loop time of 0.0512228 on 1 procs for 7 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.497279707 -515.500678763 -515.500678763 Force two-norm initial, final = 0.934142 0.224596 Force max component initial, final = 0.809481 0.140063 Final line search alpha, max atom move = 1.47604e-07 2.06739e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038475 | 0.038475 | 0.038475 | 0.0 | 75.11 Neigh | 0.010164 | 0.010164 | 0.010164 | 0.0 | 19.84 Comm | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.06 Other | | 0.001788 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14107 -515.42002 -515.42002 313.46832 -280.19668 291.48374 929.11789 -515.42002 0 14108 -515.42002 -515.42002 313.46832 -280.19668 291.48374 929.11789 -515.42002 0 Loop time of 0.0339389 on 1 procs for 1 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.420016071 -515.420016071 -515.420016071 Force two-norm initial, final = 0.823619 0.823619 Force max component initial, final = 0.734615 0.734615 Final line search alpha, max atom move = 1.2982e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031257 | 0.031257 | 0.031257 | 0.0 | 92.10 Neigh | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 2.36 Comm | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Other | | 0.001342 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14108 -515.34542 -515.34542 596.25453 -461.24732 395.96601 1854.0449 -515.34542 0 14116 -515.35197 -515.35197 71.76366 111.42319 96.632002 7.2357846 -515.35197 0 Loop time of 0.062361 on 1 procs for 8 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 = -515.345418624 -515.351971976 -515.351971976 Force two-norm initial, final = 1.59128 0.300059 Force max component initial, final = 1.46592 0.0881595 Final line search alpha, max atom move = 1.08176e-07 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046604 | 0.046604 | 0.046604 | 0.0 | 74.73 Neigh | 0.01246 | 0.01246 | 0.01246 | 0.0 | 19.98 Comm | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.002285 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14116 -515.29628 -515.29628 320.94037 29.821405 166.42691 766.57281 -515.29628 0 14121 -515.29631 -515.29631 176.26509 -49.236071 59.992284 518.03907 -515.29631 0 Loop time of 0.060993 on 1 procs for 5 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 = -515.296277477 -515.296311293 -515.296311293 Force two-norm initial, final = 0.662966 0.474971 Force max component initial, final = 0.606362 0.409776 Final line search alpha, max atom move = 4.65461e-08 1.90735e-08 Iterations, force evaluations = 5 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04211 | 0.04211 | 0.04211 | 0.0 | 69.04 Neigh | 0.016137 | 0.016137 | 0.016137 | 0.0 | 26.46 Comm | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.03 Other | | 0.001821 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14121 -515.25418 -515.25418 384.22656 -101.04557 116.82846 1136.8968 -515.25418 0 14134 -515.26352 -515.26352 100.29244 88.725328 129.88933 82.262657 -515.26352 0 Loop time of 0.056669 on 1 procs for 13 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.254176825 -515.263517117 -515.263517117 Force two-norm initial, final = 0.952464 0.19785 Force max component initial, final = 0.899363 0.102785 Final line search alpha, max atom move = 1.69145e-07 1.73856e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049098 | 0.049098 | 0.049098 | 0.0 | 86.64 Neigh | 0.0035081 | 0.0035081 | 0.0035081 | 0.0 | 6.19 Comm | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.07 Other | | 0.002831 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14134 -515.23891 -515.23891 243.4743 58.538099 158.04105 513.84374 -515.23891 0 14135 -515.23891 -515.23891 243.4743 58.538099 158.04105 513.84374 -515.23891 0 Loop time of 0.0356491 on 1 procs for 1 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.238908121 -515.238908121 -515.238908121 Force two-norm initial, final = 0.461591 0.461591 Force max component initial, final = 0.406601 0.406601 Final line search alpha, max atom move = 4.69095e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03277 | 0.03277 | 0.03277 | 0.0 | 91.92 Neigh | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 2.80 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Other | | 0.001331 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14135 -515.22838 -515.22838 332.24036 56.234032 169.18784 771.2992 -515.22838 0 14136 -515.22838 -515.22838 332.24036 56.234032 169.18784 771.2992 -515.22838 0 Loop time of 0.0420899 on 1 procs for 1 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.228383484 -515.228383484 -515.228383484 Force two-norm initial, final = 0.657317 0.657317 Force max component initial, final = 0.610324 0.610324 Final line search alpha, max atom move = 1.56257e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027073 | 0.027073 | 0.027073 | 0.0 | 64.32 Neigh | 0.013112 | 0.013112 | 0.013112 | 0.0 | 31.15 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.05 Other | | 0.001354 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14136 -515.23224 -515.23224 364.90967 87.162066 162.1691 845.39783 -515.23224 0 14137 -515.23224 -515.23224 364.90967 87.162066 162.1691 845.39783 -515.23224 0 Loop time of 0.049242 on 1 procs for 1 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 = -515.23223831 -515.23223831 -515.23223831 Force two-norm initial, final = 0.711491 0.711491 Force max component initial, final = 0.668958 0.668958 Final line search alpha, max atom move = 1.42561e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028794 | 0.028794 | 0.028794 | 0.0 | 58.48 Neigh | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 1.60 Comm | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.06 Other | | 0.0189 | | | 38.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14137 -515.25064 -515.25064 339.33804 146.09931 138.32243 733.59239 -515.25064 0 14138 -515.25064 -515.25064 339.33804 146.09931 138.32243 733.59239 -515.25064 0 Loop time of 0.033844 on 1 procs for 1 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 = -515.250641427 -515.250641427 -515.250641427 Force two-norm initial, final = 0.624439 0.624439 Force max component initial, final = 0.580487 0.580487 Final line search alpha, max atom move = 1.64289e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03021 | 0.03021 | 0.03021 | 0.0 | 89.26 Neigh | 0.001231 | 0.001231 | 0.001231 | 0.0 | 3.64 Comm | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Other | | 0.001749 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14138 -515.28356 -515.28356 254.86609 223.07755 101.9474 439.57333 -515.28356 0 14139 -515.28356 -515.28356 254.86609 223.07755 101.9474 439.57333 -515.28356 0 Loop time of 0.0287731 on 1 procs for 1 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 = -515.283561454 -515.283561454 -515.283561454 Force two-norm initial, final = 0.432556 0.432556 Force max component initial, final = 0.347832 0.347832 Final line search alpha, max atom move = 5.48354e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026233 | 0.026233 | 0.026233 | 0.0 | 91.17 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 2.66 Comm | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Other | | 0.001268 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14139 -515.3303 -515.3303 118.17344 320.34944 55.315502 -21.14462 -515.3303 0 14140 -515.3303 -515.3303 118.17344 320.34944 55.315502 -21.14462 -515.3303 0 Loop time of 0.043891 on 1 procs for 1 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 = -515.330301478 -515.330301478 -515.330301478 Force two-norm initial, final = 0.366736 0.366736 Force max component initial, final = 0.253491 0.253491 Final line search alpha, max atom move = 7.52434e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041512 | 0.041512 | 0.041512 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.05 Other | | 0.001806 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14140 -515.38849 -515.38849 -48.380532 462.24106 0.57168541 -607.95435 -515.38849 0 14148 -515.39357 -515.39357 69.250933 83.785907 12.631435 111.33546 -515.39357 0 Loop time of 0.053086 on 1 procs for 8 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.388491489 -515.393565306 -515.393565306 Force two-norm initial, final = 0.733636 0.162931 Force max component initial, final = 0.481071 0.0881089 Final line search alpha, max atom move = 4.46937e-07 3.93791e-08 Iterations, force evaluations = 8 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034324 | 0.034324 | 0.034324 | 0.0 | 64.66 Neigh | 0.015566 | 0.015566 | 0.015566 | 0.0 | 29.32 Comm | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Other | | 0.002273 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14148 -515.46314 -515.46314 -119.97278 308.65474 -67.090967 -601.48212 -515.46314 0 14161 -515.46696 -515.46696 12.200182 2.7403291 3.2688227 30.591393 -515.46696 0 Loop time of 0.070708 on 1 procs for 13 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 = -515.463135408 -515.466962601 -515.466962601 Force two-norm initial, final = 0.600512 0.0660374 Force max component initial, final = 0.475872 0.024205 Final line search alpha, max atom move = 1.576e-06 3.8147e-08 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06046 | 0.06046 | 0.06046 | 0.0 | 85.51 Neigh | 0.0064354 | 0.0064354 | 0.0064354 | 0.0 | 9.10 Comm | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.05 Other | | 0.002496 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14161 -515.54185 -515.54185 -196.6141 271.85537 -103.60976 -758.08791 -515.54185 0 14163 -515.54216 -515.54216 207.2439 252.7371 174.13636 194.85824 -515.54216 0 Loop time of 0.0488091 on 1 procs for 2 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.541846406 -515.542164814 -515.542164814 Force two-norm initial, final = 0.696047 0.392676 Force max component initial, final = 0.599668 0.199853 Final line search alpha, max atom move = 7.24055e-08 1.44705e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045714 | 0.045714 | 0.045714 | 0.0 | 93.66 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 1.61 Comm | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.04 Other | | 0.001685 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14163 -515.61222 -515.61222 -12.441028 491.42439 53.73709 -582.48456 -515.61222 0 14170 -515.62077 -515.62077 276.07086 290.29746 322.27698 215.63814 -515.62077 0 Loop time of 0.0546589 on 1 procs for 7 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 = -515.612219355 -515.62076772 -515.62076772 Force two-norm initial, final = 0.766913 0.427798 Force max component initial, final = 0.460653 0.254825 Final line search alpha, max atom move = 3.76643e-08 9.59783e-09 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036681 | 0.036681 | 0.036681 | 0.0 | 67.11 Neigh | 0.014977 | 0.014977 | 0.014977 | 0.0 | 27.40 Comm | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Other | | 0.002112 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14170 -515.6868 -515.6868 57.318307 527.70416 188.8313 -544.58054 -515.6868 0 14172 -515.68689 -515.68689 -16.45043 216.25382 25.202887 -290.80799 -515.68689 0 Loop time of 0.0373261 on 1 procs for 2 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 = -515.686797215 -515.686893439 -515.686893439 Force two-norm initial, final = 0.670268 0.387299 Force max component initial, final = 0.430542 0.229947 Final line search alpha, max atom move = 8.29472e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033222 | 0.033222 | 0.033222 | 0.0 | 89.00 Neigh | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 4.13 Comm | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.04 Other | | 0.001823 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14172 -515.73557 -515.73557 -186.10979 420.7329 -91.945396 -887.11688 -515.73557 0 14175 -515.73571 -515.73571 162.52124 120.16393 98.844816 268.55498 -515.73571 0 Loop time of 0.056617 on 1 procs for 3 steps with 116 atoms 35.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.735573484 -515.735712498 -515.735712498 Force two-norm initial, final = 0.864006 0.446503 Force max component initial, final = 0.701376 0.212367 Final line search alpha, max atom move = 4.49068e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052959 | 0.052959 | 0.052959 | 0.0 | 93.54 Neigh | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 2.65 Comm | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.03 Other | | 0.001524 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14175 -515.76259 -515.76259 54.46506 275.1445 4.9896207 -116.73894 -515.76259 0 14176 -515.76259 -515.76259 54.46506 275.1445 4.9896207 -116.73894 -515.76259 0 Loop time of 0.028893 on 1 procs for 1 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 = -515.762588645 -515.762588645 -515.762588645 Force two-norm initial, final = 0.502443 0.502443 Force max component initial, final = 0.217491 0.217491 Final line search alpha, max atom move = 4.38489e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027053 | 0.027053 | 0.027053 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.06 Other | | 0.001345 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14176 -515.76446 -515.76446 12.573337 349.62547 -60.043916 -251.86155 -515.76446 0 14177 -515.76446 -515.76446 12.573337 349.62547 -60.043916 -251.86155 -515.76446 0 Loop time of 0.017035 on 1 procs for 1 steps with 116 atoms 117.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.764457718 -515.764457718 -515.764457718 Force two-norm initial, final = 0.568321 0.568321 Force max component initial, final = 0.276365 0.276365 Final line search alpha, max atom move = 3.45078e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015203 | 0.015203 | 0.015203 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.08 Other | | 0.001364 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14177 -515.74032 -515.74032 39.451899 331.14048 -93.56791 -119.21687 -515.74032 0 14178 -515.74032 -515.74032 39.451899 331.14048 -93.56791 -119.21687 -515.74032 0 Loop time of 0.0434442 on 1 procs for 1 steps with 116 atoms 36.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.740318083 -515.740318083 -515.740318083 Force two-norm initial, final = 0.492552 0.492552 Force max component initial, final = 0.261753 0.261753 Final line search alpha, max atom move = 3.64341e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041435 | 0.041435 | 0.041435 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.04 Other | | 0.001499 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14178 -515.6911 -515.6911 150.63178 240.17899 -88.285302 300.00164 -515.6911 0 14179 -515.6911 -515.6911 150.63178 240.17899 -88.285302 300.00164 -515.6911 0 Loop time of 0.0327568 on 1 procs for 1 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 = -515.691104262 -515.691104262 -515.691104262 Force two-norm initial, final = 0.434366 0.434366 Force max component initial, final = 0.237139 0.237139 Final line search alpha, max atom move = 4.02158e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029166 | 0.029166 | 0.029166 | 0.0 | 89.04 Neigh | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 3.14 Comm | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001893 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14179 -515.61953 -515.61953 353.49322 103.15171 -44.4097 1001.7377 -515.61953 0 14180 -515.61953 -515.61953 353.49322 103.15171 -44.4097 1001.7377 -515.61953 0 Loop time of 0.037854 on 1 procs for 1 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.619529139 -515.619529139 -515.619529139 Force two-norm initial, final = 0.836548 0.836548 Force max component initial, final = 0.791834 0.791834 Final line search alpha, max atom move = 1.20439e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034946 | 0.034946 | 0.034946 | 0.0 | 92.32 Neigh | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 2.64 Comm | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.03 Other | | 0.001364 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14180 -515.5294 -515.5294 634.33541 -77.725984 26.878632 1953.8536 -515.5294 0 14188 -515.53411 -515.53411 172.18811 -12.085172 304.88214 223.76736 -515.53411 0 Loop time of 0.07077 on 1 procs for 8 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 = -515.529399979 -515.53411298 -515.53411298 Force two-norm initial, final = 1.59874 0.311511 Force max component initial, final = 1.54444 0.241113 Final line search alpha, max atom move = 7.10534e-08 1.71319e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063278 | 0.063278 | 0.063278 | 0.0 | 89.41 Neigh | 0.0039601 | 0.0039601 | 0.0039601 | 0.0 | 5.60 Comm | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.04 Other | | 0.002441 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14188 -515.43579 -515.43579 475.40018 -245.86538 378.26495 1293.801 -515.43579 0 14198 -515.43845 -515.43845 63.002784 184.9183 -129.06946 133.15951 -515.43845 0 Loop time of 0.088346 on 1 procs for 10 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.435786314 -515.438454224 -515.438454224 Force two-norm initial, final = 1.11948 0.221065 Force max component initial, final = 1.02301 0.146302 Final line search alpha, max atom move = 1.31716e-07 1.92703e-08 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081415 | 0.081415 | 0.081415 | 0.0 | 92.16 Neigh | 0.0029151 | 0.0029151 | 0.0029151 | 0.0 | 3.30 Comm | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.03 Other | | 0.002882 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14198 -515.48739 -515.48739 -152.02535 119.44713 -38.717166 -536.806 -515.48739 0 14200 -515.48768 -515.48768 156.51008 182.04082 145.65731 141.83212 -515.48768 0 Loop time of 0.0376949 on 1 procs for 2 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.487385486 -515.487677488 -515.487677488 Force two-norm initial, final = 0.484324 0.300793 Force max component initial, final = 0.424583 0.143952 Final line search alpha, max atom move = 1.07316e-07 1.54484e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034415 | 0.034415 | 0.034415 | 0.0 | 91.30 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 2.03 Comm | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.04 Other | | 0.001858 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14200 -515.3952 -515.3952 431.20721 -91.804663 221.72759 1163.6987 -515.3952 0 14201 -515.3952 -515.3952 431.20721 -91.804663 221.72759 1163.6987 -515.3952 0 Loop time of 0.0519531 on 1 procs for 1 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 = -515.395202909 -515.395202909 -515.395202909 Force two-norm initial, final = 0.944088 0.944088 Force max component initial, final = 0.920256 0.920256 Final line search alpha, max atom move = 1.03631e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034277 | 0.034277 | 0.034277 | 0.0 | 65.98 Neigh | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 2.26 Comm | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Other | | 0.01575 | | | 30.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14201 -515.29976 -515.29976 702.16346 -391.21246 273.21932 2224.4835 -515.29976 0 14214 -515.3054 -515.3054 406.72045 665.88879 -191.50469 745.77723 -515.3054 0 Loop time of 0.0620711 on 1 procs for 13 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 = -515.299758536 -515.305401516 -515.305401516 Force two-norm initial, final = 1.83565 0.809042 Force max component initial, final = 1.75913 0.589613 Final line search alpha, max atom move = 1.75433e-08 1.03437e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037892 | 0.037892 | 0.037892 | 0.0 | 61.05 Neigh | 0.020442 | 0.020442 | 0.020442 | 0.0 | 32.93 Comm | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.05 Other | | 0.002584 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14214 -515.22051 -515.22051 662.21857 446.38594 -172.49976 1712.7695 -515.22051 0 14215 -515.22051 -515.22051 662.21857 446.38594 -172.49976 1712.7695 -515.22051 0 Loop time of 0.0460861 on 1 procs for 1 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 = -515.220510638 -515.220510638 -515.220510638 Force two-norm initial, final = 1.44116 1.44116 Force max component initial, final = 1.35482 1.35482 Final line search alpha, max atom move = 3.51956e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043328 | 0.043328 | 0.043328 | 0.0 | 94.02 Neigh | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 1.71 Comm | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.05 Other | | 0.0014 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14215 -515.146 -515.146 909.89022 304.598 -172.69295 2597.7656 -515.146 0 14230 -515.15851 -515.15851 182.43361 140.45693 122.60898 284.23494 -515.15851 0 Loop time of 0.0723619 on 1 procs for 15 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 = -515.14600175 -515.158512551 -515.158512551 Force two-norm initial, final = 2.1426 0.301912 Force max component initial, final = 2.05486 0.224804 Final line search alpha, max atom move = 7.74343e-08 1.74076e-08 Iterations, force evaluations = 15 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045935 | 0.045935 | 0.045935 | 0.0 | 63.48 Neigh | 0.0064349 | 0.0064349 | 0.0064349 | 0.0 | 8.89 Comm | 0.017358 | 0.017358 | 0.017358 | 0.0 | 23.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.04 Other | | 0.002605 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14230 -515.10711 -515.10711 374.23082 76.799431 97.450403 948.44261 -515.10711 0 14232 -515.10712 -515.10712 226.82387 -15.489918 1.2706497 694.69086 -515.10712 0 Loop time of 0.0520351 on 1 procs for 2 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.10710578 -515.107117046 -515.107117046 Force two-norm initial, final = 0.77698 0.57709 Force max component initial, final = 0.75068 0.549846 Final line search alpha, max atom move = 3.46888e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047286 | 0.047286 | 0.047286 | 0.0 | 90.87 Neigh | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 3.28 Comm | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.002251 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14232 -515.07156 -515.07156 370.80139 -60.269278 -24.014368 1196.6878 -515.07156 0 14257 -515.08008 -515.08008 59.823832 106.43157 94.658971 -21.619044 -515.08008 0 Loop time of 0.110601 on 1 procs for 25 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 = -515.071562378 -515.080082478 -515.080082478 Force two-norm initial, final = 0.985906 0.130708 Force max component initial, final = 0.947243 0.0842781 Final line search alpha, max atom move = 4.25561e-07 3.58655e-08 Iterations, force evaluations = 25 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092083 | 0.092083 | 0.092083 | 0.0 | 83.26 Neigh | 0.011746 | 0.011746 | 0.011746 | 0.0 | 10.62 Comm | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.05 Other | | 0.004562 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14257 -515.06327 -515.06327 145.77628 87.172152 70.912929 279.24376 -515.06327 0 14258 -515.06327 -515.06327 145.77628 87.172152 70.912929 279.24376 -515.06327 0 Loop time of 0.049711 on 1 procs for 1 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.063269598 -515.063269598 -515.063269598 Force two-norm initial, final = 0.254437 0.254437 Force max component initial, final = 0.221113 0.221113 Final line search alpha, max atom move = 1.72522e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046399 | 0.046399 | 0.046399 | 0.0 | 93.34 Neigh | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 1.57 Comm | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.06 Other | | 0.001869 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14258 -515.06174 -515.06174 193.07354 103.8187 67.492023 407.9099 -515.06174 0 14259 -515.06174 -515.06174 193.07354 103.8187 67.492023 407.9099 -515.06174 0 Loop time of 0.0320721 on 1 procs for 1 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 = -515.061737057 -515.061737057 -515.061737057 Force two-norm initial, final = 0.35075 0.35075 Force max component initial, final = 0.322995 0.322995 Final line search alpha, max atom move = 5.9052e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029052 | 0.029052 | 0.029052 | 0.0 | 90.58 Neigh | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 2.45 Comm | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.09 Other | | 0.001626 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14259 -515.07562 -515.07562 198.51104 156.29401 84.463914 354.77518 -515.07562 0 14260 -515.07562 -515.07562 198.51104 156.29401 84.463914 354.77518 -515.07562 0 Loop time of 0.0505219 on 1 procs for 1 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.075624509 -515.075624509 -515.075624509 Force two-norm initial, final = 0.32216 0.32216 Force max component initial, final = 0.280921 0.280921 Final line search alpha, max atom move = 6.78962e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046505 | 0.046505 | 0.046505 | 0.0 | 92.05 Neigh | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 2.40 Comm | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.04 Other | | 0.002052 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14260 -515.10505 -515.10505 151.7387 231.25994 114.09509 109.86109 -515.10505 0 14261 -515.10505 -515.10505 151.7387 231.25994 114.09509 109.86109 -515.10505 0 Loop time of 0.034024 on 1 procs for 1 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.105048127 -515.105048127 -515.105048127 Force two-norm initial, final = 0.238953 0.238953 Force max component initial, final = 0.183118 0.183118 Final line search alpha, max atom move = 2.08319e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01542 | 0.01542 | 0.01542 | 0.0 | 45.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Other | | 0.0181 | | | 53.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14261 -515.14963 -515.14963 46.021165 314.60823 145.41829 -321.96302 -515.14963 0 14267 -515.15085 -515.15085 167.61174 -16.257157 611.81876 -92.726366 -515.15085 0 Loop time of 0.0599608 on 1 procs for 6 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.149625879 -515.150845079 -515.150845079 Force two-norm initial, final = 0.427691 0.49478 Force max component initial, final = 0.25494 0.484504 Final line search alpha, max atom move = 3.93671e-08 1.90735e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0532 | 0.0532 | 0.0532 | 0.0 | 88.72 Neigh | 0.0036442 | 0.0036442 | 0.0036442 | 0.0 | 6.08 Comm | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.04 Other | | 0.002167 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14267 -515.21094 -515.21094 2.9509428 92.914439 629.8294 -713.89101 -515.21094 0 14281 -515.21283 -515.21283 52.661492 64.510644 -90.088089 183.56192 -515.21283 0 Loop time of 0.0841591 on 1 procs for 14 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.210939823 -515.212827593 -515.212827593 Force two-norm initial, final = 0.782522 0.186 Force max component initial, final = 0.565209 0.145368 Final line search alpha, max atom move = 3.51593e-07 5.11104e-08 Iterations, force evaluations = 14 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05903 | 0.05903 | 0.05903 | 0.0 | 70.14 Neigh | 0.0040646 | 0.0040646 | 0.0040646 | 0.0 | 4.83 Comm | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.05 Other | | 0.01971 | | | 23.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14281 -515.28613 -515.28613 -150.14127 238.84774 -96.097048 -593.1745 -515.28613 0 14283 -515.28636 -515.28636 167.57799 198.0039 133.67843 171.05166 -515.28636 0 Loop time of 0.0512989 on 1 procs for 2 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.286133539 -515.286361284 -515.286361284 Force two-norm initial, final = 0.558316 0.321807 Force max component initial, final = 0.469582 0.156704 Final line search alpha, max atom move = 8.87398e-08 1.39059e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048258 | 0.048258 | 0.048258 | 0.0 | 94.07 Neigh | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 1.50 Comm | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.001622 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14283 -515.36428 -515.36428 -52.86473 415.44591 104.32896 -678.36905 -515.36428 0 14285 -515.36486 -515.36486 95.982793 -85.900615 -29.843722 403.69271 -515.36486 0 Loop time of 0.041297 on 1 procs for 2 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 = -515.364281254 -515.36485881 -515.36485881 Force two-norm initial, final = 0.775665 0.549851 Force max component initial, final = 0.536927 0.319622 Final line search alpha, max atom move = 2.46194e-08 7.86889e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037123 | 0.037123 | 0.037123 | 0.0 | 89.89 Neigh | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 2.88 Comm | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Other | | 0.002193 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14285 -515.44154 -515.44154 -146.67329 123.08493 -85.41622 -477.68857 -515.44154 0 14299 -515.4642 -515.4642 68.785093 155.17104 216.70418 -165.51994 -515.4642 0 Loop time of 0.0820291 on 1 procs for 14 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 = -515.44153901 -515.464202458 -515.464202458 Force two-norm initial, final = 0.778181 0.297441 Force max component initial, final = 0.378053 0.171468 Final line search alpha, max atom move = 1.10847e-07 1.90068e-08 Iterations, force evaluations = 14 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043872 | 0.043872 | 0.043872 | 0.0 | 53.48 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 21.69 Comm | 0.016852 | 0.016852 | 0.016852 | 0.0 | 20.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.06 Other | | 0.003463 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14299 -515.54738 -515.54738 -224.19542 348.54105 132.29711 -1153.4244 -515.54738 0 14300 -515.54778 -515.54778 249.49135 263.75793 222.01245 262.70366 -515.54778 0 14301 -515.54778 -515.54778 249.49135 263.75793 222.01245 262.70366 -515.54778 0 Loop time of 0.0471239 on 1 procs for 2 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 = -515.547378661 -515.547775004 -515.547775004 Force two-norm initial, final = 1.02594 0.500349 Force max component initial, final = 0.912468 0.208569 Final line search alpha, max atom move = 3.54331e-08 7.39026e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043358 | 0.043358 | 0.043358 | 0.0 | 92.01 Neigh | 0.001317 | 0.001317 | 0.001317 | 0.0 | 2.79 Comm | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 1.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.04 Other | | 0.00177 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14301 -515.61974 -515.61974 -34.339089 394.13018 139.87102 -637.01847 -515.61974 0 14306 -515.63305 -515.63305 395.40879 339.39913 401.67382 445.15341 -515.63305 0 Loop time of 0.0397329 on 1 procs for 5 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 = -515.61973639 -515.633050173 -515.633050173 Force two-norm initial, final = 0.833176 0.613224 Force max component initial, final = 0.503802 0.352065 Final line search alpha, max atom move = 2.09465e-08 7.37454e-09 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03616 | 0.03616 | 0.03616 | 0.0 | 91.01 Neigh | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 1.94 Comm | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.06 Other | | 0.002062 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14306 -515.69665 -515.69665 141.75659 453.26893 339.91846 -367.91761 -515.69665 0 14307 -515.69665 -515.69665 141.75659 453.26893 339.91846 -367.91761 -515.69665 0 Loop time of 0.0319619 on 1 procs for 1 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 = -515.696650933 -515.696650933 -515.696650933 Force two-norm initial, final = 0.654524 0.654524 Force max component initial, final = 0.358332 0.358332 Final line search alpha, max atom move = 2.66143e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029734 | 0.029734 | 0.029734 | 0.0 | 93.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.001662 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14307 -515.73871 -515.73871 -41.896177 515.27522 313.5416 -954.50536 -515.73871 0 14313 -515.7552 -515.7552 -52.805215 180.58084 -335.52206 -3.4744245 -515.7552 0 Loop time of 0.053467 on 1 procs for 6 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.73870923 -515.755196752 -515.755196752 Force two-norm initial, final = 1.01216 0.418658 Force max component initial, final = 0.754584 0.265145 Final line search alpha, max atom move = 6.73509e-08 1.78578e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033632 | 0.033632 | 0.033632 | 0.0 | 62.90 Neigh | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 2.29 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 30.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.04 Other | | 0.002173 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14313 -515.77593 -515.77593 -166.83585 175.91598 -323.71952 -352.70401 -515.77593 0 14315 -515.77599 -515.77599 253.65228 259.01323 225.50237 276.44125 -515.77599 0 Loop time of 0.0396559 on 1 procs for 2 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 = -515.775928538 -515.775987714 -515.775987714 Force two-norm initial, final = 0.500196 0.457331 Force max component initial, final = 0.278773 0.21848 Final line search alpha, max atom move = 3.02264e-08 6.60387e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035734 | 0.035734 | 0.035734 | 0.0 | 90.11 Neigh | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 3.25 Comm | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.00192 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14315 -515.76796 -515.76796 221.65439 151.34485 271.64021 241.97811 -515.76796 0 14316 -515.76796 -515.76796 221.65439 151.34485 271.64021 241.97811 -515.76796 0 Loop time of 0.0540991 on 1 procs for 1 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.767962641 -515.767962641 -515.767962641 Force two-norm initial, final = 0.434987 0.434987 Force max component initial, final = 0.21465 0.21465 Final line search alpha, max atom move = 4.44294e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034272 | 0.034272 | 0.034272 | 0.0 | 63.35 Neigh | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 1.79 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 31.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.001924 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14316 -515.73216 -515.73216 281.23506 -37.691277 350.59269 530.80378 -515.73216 0 14329 -515.74236 -515.74236 123.07104 108.75578 109.28699 151.17037 -515.74236 0 Loop time of 0.085422 on 1 procs for 13 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.732157689 -515.742360835 -515.742360835 Force two-norm initial, final = 0.601372 0.279606 Force max component initial, final = 0.41944 0.119449 Final line search alpha, max atom move = 1.59678e-07 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058749 | 0.058749 | 0.058749 | 0.0 | 68.77 Neigh | 0.022496 | 0.022496 | 0.022496 | 0.0 | 26.33 Comm | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.04 Other | | 0.002828 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14329 -515.6804 -515.6804 289.68292 -130.67715 220.91016 778.81573 -515.6804 0 14336 -515.68412 -515.68412 49.036748 30.967447 136.49964 -20.35684 -515.68412 0 Loop time of 0.0533669 on 1 procs for 7 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.680399565 -515.684123037 -515.684123037 Force two-norm initial, final = 0.7328 0.175104 Force max component initial, final = 0.615425 0.107878 Final line search alpha, max atom move = 3.94838e-07 4.25941e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04663 | 0.04663 | 0.04663 | 0.0 | 87.38 Neigh | 0.004015 | 0.004015 | 0.004015 | 0.0 | 7.52 Comm | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.04 Other | | 0.00183 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14336 -515.60585 -515.60585 289.75401 -225.29962 264.52628 830.03536 -515.60585 0 14348 -515.60871 -515.60871 63.391245 64.855455 70.450796 54.867485 -515.60871 0 Loop time of 0.0582049 on 1 procs for 12 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 = -515.605846122 -515.6087146 -515.6087146 Force two-norm initial, final = 0.74657 0.128915 Force max component initial, final = 0.656012 0.0556852 Final line search alpha, max atom move = 5.84723e-07 3.25604e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051959 | 0.051959 | 0.051959 | 0.0 | 89.27 Neigh | 0.0031044 | 0.0031044 | 0.0031044 | 0.0 | 5.33 Comm | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Other | | 0.002171 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14348 -515.51957 -515.51957 338.52892 -228.83639 196.77419 1047.649 -515.51957 0 14361 -515.5235 -515.5235 21.390356 53.176396 80.587984 -69.593313 -515.5235 0 Loop time of 0.0846429 on 1 procs for 13 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.519570802 -515.523502834 -515.523502834 Force two-norm initial, final = 0.922025 0.119109 Force max component initial, final = 0.82814 0.0637156 Final line search alpha, max atom move = 7.78507e-07 4.9603e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072073 | 0.072073 | 0.072073 | 0.0 | 85.15 Neigh | 0.0076551 | 0.0076551 | 0.0076551 | 0.0 | 9.04 Comm | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.05 Other | | 0.003344 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14361 -515.43264 -515.43264 291.98259 -262.38719 184.77856 953.55639 -515.43264 0 14368 -515.43596 -515.43596 17.687835 21.428269 45.835379 -14.200143 -515.43596 0 Loop time of 0.0626709 on 1 procs for 7 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.432639629 -515.435960558 -515.435960558 Force two-norm initial, final = 0.857531 0.140522 Force max component initial, final = 0.753943 0.0434184 Final line search alpha, max atom move = 3.66059e-07 1.58937e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055114 | 0.055114 | 0.055114 | 0.0 | 87.94 Neigh | 0.0043058 | 0.0043058 | 0.0043058 | 0.0 | 6.87 Comm | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.002238 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14368 -515.35093 -515.35093 280.11072 -247.21981 120.79577 966.75621 -515.35093 0 14382 -515.35464 -515.35464 213.67524 419.7738 307.79338 -86.541462 -515.35464 0 Loop time of 0.07933 on 1 procs for 14 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 = -515.350927862 -515.354636338 -515.354636338 Force two-norm initial, final = 0.834945 0.429211 Force max component initial, final = 0.764557 0.332101 Final line search alpha, max atom move = 6.53559e-08 2.17048e-08 Iterations, force evaluations = 14 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051508 | 0.051508 | 0.051508 | 0.0 | 64.93 Neigh | 0.022354 | 0.022354 | 0.022354 | 0.0 | 28.18 Comm | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 | 0.0 | 0.05 Other | | 0.003774 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14382 -515.28099 -515.28099 473.162 250.53633 359.24561 809.70407 -515.28099 0 14385 -515.281 -515.281 451.68793 233.65966 340.33725 781.06689 -515.281 0 Loop time of 0.0235 on 1 procs for 3 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.28099221 -515.280998521 -515.280998521 Force two-norm initial, final = 0.769876 0.74218 Force max component initial, final = 0.640428 0.617781 Final line search alpha, max atom move = 1.54371e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018692 | 0.018692 | 0.018692 | 0.0 | 79.54 Neigh | 0.0023859 | 0.0023859 | 0.0023859 | 0.0 | 10.15 Comm | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.10 Other | | 0.001663 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14385 -515.21942 -515.21942 699.3102 135.27509 382.15521 1580.5003 -515.21942 0 14386 -515.21942 -515.21942 699.3102 135.27509 382.15521 1580.5003 -515.21942 0 Loop time of 0.0199051 on 1 procs for 1 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 = -515.219417448 -515.219417448 -515.219417448 Force two-norm initial, final = 1.36311 1.36311 Force max component initial, final = 1.2501 1.2501 Final line search alpha, max atom move = 3.8144e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016739 | 0.016739 | 0.016739 | 0.0 | 84.09 Neigh | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 4.83 Comm | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.08 Other | | 0.001589 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14386 -515.17318 -515.17318 905.87948 77.652586 415.75396 2224.2319 -515.17318 0 14387 -515.17318 -515.17318 905.87948 77.652586 415.75396 2224.2319 -515.17318 0 Loop time of 0.018338 on 1 procs for 1 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 = -515.173175561 -515.173175561 -515.173175561 Force two-norm initial, final = 1.88526 1.88526 Force max component initial, final = 1.75926 1.75926 Final line search alpha, max atom move = 2.71045e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015623 | 0.015623 | 0.015623 | 0.0 | 85.20 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 4.22 Comm | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001402 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14387 -515.14372 -515.14372 1053.8578 45.371727 439.17276 2677.0288 -515.14372 0 14397 -515.16336 -515.16336 609.14029 103.62732 644.39438 1079.3992 -515.16336 0 Loop time of 0.0347061 on 1 procs for 10 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.143721658 -515.163363984 -515.163363984 Force two-norm initial, final = 2.25367 1.01907 Force max component initial, final = 2.1174 0.853675 Final line search alpha, max atom move = 1.11714e-08 9.53674e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024135 | 0.024135 | 0.024135 | 0.0 | 69.54 Neigh | 0.0067813 | 0.0067813 | 0.0067813 | 0.0 | 19.54 Comm | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 3.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.09 Other | | 0.002477 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14397 -515.15304 -515.15304 688.0263 101.17713 646.31177 1316.59 -515.15304 0 14398 -515.15304 -515.15304 688.0263 101.17713 646.31177 1316.59 -515.15304 0 Loop time of 0.0194969 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.153042275 -515.153042275 -515.153042275 Force two-norm initial, final = 1.18685 1.18685 Force max component initial, final = 1.04178 1.04178 Final line search alpha, max atom move = 4.57715e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016529 | 0.016529 | 0.016529 | 0.0 | 84.78 Neigh | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 4.13 Comm | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.00157 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14398 -515.158 -515.158 713.14933 132.20277 643.21209 1364.0331 -515.158 0 14399 -515.158 -515.158 713.14933 132.20277 643.21209 1364.0331 -515.158 0 Loop time of 0.0215242 on 1 procs for 1 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 = -515.158004017 -515.158004017 -515.158004017 Force two-norm initial, final = 1.21885 1.21885 Force max component initial, final = 1.07932 1.07932 Final line search alpha, max atom move = 4.41795e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018256 | 0.018256 | 0.018256 | 0.0 | 84.81 Neigh | 0.000808 | 0.000808 | 0.000808 | 0.0 | 3.75 Comm | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001811 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14399 -515.17846 -515.17846 682.66601 192.85188 635.67658 1219.4696 -515.17846 0 14400 -515.17846 -515.17846 682.66601 192.85188 635.67658 1219.4696 -515.17846 0 Loop time of 0.0188951 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.178458778 -515.178458778 -515.178458778 Force two-norm initial, final = 1.11432 1.11432 Force max component initial, final = 0.964929 0.964929 Final line search alpha, max atom move = 9.88336e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016108 | 0.016108 | 0.016108 | 0.0 | 85.25 Neigh | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 4.02 Comm | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001448 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14400 -515.21445 -515.21445 594.7645 273.99845 625.089 885.20604 -515.21445 0 14401 -515.21445 -515.21445 594.7645 273.99845 625.089 885.20604 -515.21445 0 Loop time of 0.034555 on 1 procs for 1 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 = -515.214445971 -515.214445971 -515.214445971 Force two-norm initial, final = 0.899757 0.899757 Force max component initial, final = 0.700436 0.700436 Final line search alpha, max atom move = 1.36154e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031675 | 0.031675 | 0.031675 | 0.0 | 91.66 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 2.22 Comm | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.001541 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14401 -515.26516 -515.26516 456.74675 379.38552 609.829 381.02573 -515.26516 0 14402 -515.26516 -515.26516 456.74675 379.38552 609.829 381.02573 -515.26516 0 Loop time of 0.019583 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.265160532 -515.265160532 -515.265160532 Force two-norm initial, final = 0.689441 0.689441 Force max component initial, final = 0.482539 0.482539 Final line search alpha, max atom move = 1.97637e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017226 | 0.017226 | 0.017226 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001741 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14402 -515.32805 -515.32805 284.81592 531.53591 583.79252 -260.88065 -515.32805 0 14410 -515.33331 -515.33331 66.632924 102.83135 155.50665 -58.43922 -515.33331 0 Loop time of 0.0882518 on 1 procs for 8 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 = -515.328047572 -515.333307717 -515.333307717 Force two-norm initial, final = 0.775447 0.191019 Force max component initial, final = 0.461937 0.123039 Final line search alpha, max atom move = 3.1004e-07 3.8147e-08 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065191 | 0.065191 | 0.065191 | 0.0 | 73.87 Neigh | 0.0031419 | 0.0031419 | 0.0031419 | 0.0 | 3.56 Comm | 0.00106 | 0.00106 | 0.00106 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.03 Other | | 0.01883 | | | 21.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14410 -515.40873 -515.40873 -131.52342 341.85557 102.62409 -839.04992 -515.40873 0 14420 -515.41156 -515.41156 209.68697 334.89248 321.73906 -27.570633 -515.41156 0 Loop time of 0.069792 on 1 procs for 10 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 = -515.408731369 -515.411555622 -515.411555622 Force two-norm initial, final = 0.756111 0.369954 Force max component initial, final = 0.663924 0.264907 Final line search alpha, max atom move = 6.82229e-08 1.80727e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039041 | 0.039041 | 0.039041 | 0.0 | 55.94 Neigh | 0.0073481 | 0.0073481 | 0.0073481 | 0.0 | 10.53 Comm | 0.020628 | 0.020628 | 0.020628 | 0.0 | 29.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.05 Other | | 0.002742 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14420 -515.49198 -515.49198 -15.229748 604.46651 238.51284 -888.6686 -515.49198 0 14427 -515.49479 -515.49479 103.5614 102.02388 117.39993 91.260383 -515.49479 0 Loop time of 0.0607021 on 1 procs for 7 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.491975726 -515.494787158 -515.494787158 Force two-norm initial, final = 0.908731 0.172917 Force max component initial, final = 0.702994 0.0928559 Final line search alpha, max atom move = 3.10461e-07 2.88282e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057221 | 0.057221 | 0.057221 | 0.0 | 94.27 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 1.25 Comm | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.03 Other | | 0.00197 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14427 -515.5748 -515.5748 -151.67629 345.41694 9.0504638 -809.49628 -515.5748 0 14429 -515.57511 -515.57511 173.75553 188.68985 133.10766 199.46908 -515.57511 0 Loop time of 0.0451069 on 1 procs for 2 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.574804081 -515.575108419 -515.575108419 Force two-norm initial, final = 0.742996 0.354412 Force max component initial, final = 0.640273 0.157794 Final line search alpha, max atom move = 9.19357e-08 1.45069e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019593 | 0.019593 | 0.019593 | 0.0 | 43.44 Neigh | 0.0093491 | 0.0093491 | 0.0093491 | 0.0 | 20.73 Comm | 0.014185 | 0.014185 | 0.014185 | 0.0 | 31.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.06 Other | | 0.001952 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14429 -515.64487 -515.64487 -76.462377 378.4473 20.739767 -628.5742 -515.64487 0 14438 -515.65424 -515.65424 115.45883 105.85928 34.511996 206.00523 -515.65424 0 Loop time of 0.066097 on 1 procs for 9 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 = -515.644866341 -515.654237693 -515.654237693 Force two-norm initial, final = 0.740993 0.277024 Force max component initial, final = 0.497077 0.162926 Final line search alpha, max atom move = 1.17068e-07 1.90735e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058182 | 0.058182 | 0.058182 | 0.0 | 88.03 Neigh | 0.0045667 | 0.0045667 | 0.0045667 | 0.0 | 6.91 Comm | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.05 Other | | 0.002259 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14438 -515.71479 -515.71479 -105.74008 288.83446 -68.734514 -537.32019 -515.71479 0 14439 -515.71479 -515.71479 -105.74008 288.83446 -68.734514 -537.32019 -515.71479 0 Loop time of 0.0298431 on 1 procs for 1 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.714788007 -515.714788007 -515.714788007 Force two-norm initial, final = 0.561745 0.561745 Force max component initial, final = 0.424801 0.424801 Final line search alpha, max atom move = 2.24499e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026653 | 0.026653 | 0.026653 | 0.0 | 89.31 Neigh | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 2.73 Comm | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.07 Other | | 0.001729 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14439 -515.75358 -515.75358 -259.50935 423.96461 -142.74888 -1059.7438 -515.75358 0 14441 -515.7537 -515.7537 286.55844 349.90065 231.92413 277.85054 -515.7537 0 Loop time of 0.049078 on 1 procs for 2 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.753580793 -515.753703509 -515.753703509 Force two-norm initial, final = 0.982596 0.546364 Force max component initial, final = 0.837825 0.276492 Final line search alpha, max atom move = 2.57288e-08 7.11379e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046217 | 0.046217 | 0.046217 | 0.0 | 94.17 Neigh | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 1.51 Comm | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Other | | 0.001505 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14441 -515.76762 -515.76762 201.50233 408.17099 189.63077 6.7052236 -515.76762 0 14442 -515.76762 -515.76762 201.50233 408.17099 189.63077 6.7052236 -515.76762 0 Loop time of 0.027282 on 1 procs for 1 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.767620428 -515.767620428 -515.767620428 Force two-norm initial, final = 0.54523 0.54523 Force max component initial, final = 0.322593 0.322593 Final line search alpha, max atom move = 2.95627e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025082 | 0.025082 | 0.025082 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.001647 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14442 -515.755 -515.755 188.52027 371.37605 180.42753 13.757232 -515.755 0 14443 -515.755 -515.755 188.52027 371.37605 180.42753 13.757232 -515.755 0 Loop time of 0.063493 on 1 procs for 1 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 = -515.754998206 -515.754998206 -515.754998206 Force two-norm initial, final = 0.509618 0.509618 Force max component initial, final = 0.293513 0.293513 Final line search alpha, max atom move = 3.24917e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060569 | 0.060569 | 0.060569 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.04 Other | | 0.002216 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14443 -515.71646 -515.71646 259.41931 255.47008 206.91853 315.86934 -515.71646 0 14444 -515.71646 -515.71646 259.41931 255.47008 206.91853 315.86934 -515.71646 0 Loop time of 0.028985 on 1 procs for 1 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 = -515.716462047 -515.716462047 -515.716462047 Force two-norm initial, final = 0.481938 0.481938 Force max component initial, final = 0.249644 0.249644 Final line search alpha, max atom move = 3.82014e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026417 | 0.026417 | 0.026417 | 0.0 | 91.14 Neigh | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 2.59 Comm | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.001291 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14444 -515.65449 -515.65449 424.47718 92.745463 270.49437 910.1917 -515.65449 0 14445 -515.65449 -515.65449 424.47718 92.745463 270.49437 910.1917 -515.65449 0 Loop time of 0.0496089 on 1 procs for 1 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.654491543 -515.654491543 -515.654491543 Force two-norm initial, final = 0.799108 0.799108 Force max component initial, final = 0.71936 0.71936 Final line search alpha, max atom move = 1.32573e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046313 | 0.046313 | 0.046313 | 0.0 | 93.36 Neigh | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 1.51 Comm | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.001888 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14445 -515.57295 -515.57295 674.96511 -104.47501 362.42052 1766.9498 -515.57295 0 14452 -515.57721 -515.57721 9.5445937 64.01409 -25.517382 -9.8629274 -515.57721 0 Loop time of 0.0473409 on 1 procs for 7 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 = -515.572947968 -515.577207762 -515.577207762 Force two-norm initial, final = 1.47361 0.134537 Force max component initial, final = 1.39649 0.0506253 Final line search alpha, max atom move = 4.11108e-07 2.08125e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041451 | 0.041451 | 0.041451 | 0.0 | 87.56 Neigh | 0.0028927 | 0.0028927 | 0.0028927 | 0.0 | 6.11 Comm | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.002076 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14452 -515.48549 -515.48549 298.21151 -173.55678 71.348249 996.84307 -515.48549 0 14460 -515.48735 -515.48735 80.615156 -50.670905 91.103732 201.41264 -515.48735 0 Loop time of 0.05024 on 1 procs for 8 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.485492935 -515.487347104 -515.487347104 Force two-norm initial, final = 0.837348 0.192997 Force max component initial, final = 0.788168 0.159235 Final line search alpha, max atom move = 3.1345e-07 4.99121e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022594 | 0.022594 | 0.022594 | 0.0 | 44.97 Neigh | 0.00384 | 0.00384 | 0.00384 | 0.0 | 7.64 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 42.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.05 Other | | 0.002237 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14460 -515.5391 -515.5391 -153.46213 -125.97099 171.08978 -505.50519 -515.5391 0 14462 -515.53927 -515.53927 160.68486 135.68097 198.04894 148.32469 -515.53927 0 Loop time of 0.033356 on 1 procs for 2 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 = -515.539104395 -515.539270056 -515.539270056 Force two-norm initial, final = 0.480797 0.304058 Force max component initial, final = 0.399753 0.156578 Final line search alpha, max atom move = 9.21957e-08 1.44358e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017838 | 0.017838 | 0.017838 | 0.0 | 53.48 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 2.34 Comm | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.05 Other | | 0.01408 | | | 42.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19448 ave 19448 max 19448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19448 Ave neighs/atom = 167.655 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14462 -515.45153 -515.45153 426.57827 -145.03592 295.68533 1129.0854 -515.45153 0 14469 -515.45185 -515.45185 182.03646 229.29436 246.06844 70.746569 -515.45185 0 Loop time of 0.0707371 on 1 procs for 7 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.451529999 -515.451848401 -515.451848401 Force two-norm initial, final = 0.934015 0.279284 Force max component initial, final = 0.892719 0.194586 Final line search alpha, max atom move = 1.10527e-07 2.1507e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064362 | 0.064362 | 0.064362 | 0.0 | 90.99 Neigh | 0.0030763 | 0.0030763 | 0.0030763 | 0.0 | 4.35 Comm | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.03 Other | | 0.002315 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14469 -515.36173 -515.36173 445.54218 -68.854699 320.31038 1085.1708 -515.36173 0 14471 -515.3618 -515.3618 116.01341 -232.27319 47.029985 533.28343 -515.3618 0 Loop time of 0.059813 on 1 procs for 2 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.361726839 -515.361800885 -515.361800885 Force two-norm initial, final = 0.949571 0.557442 Force max component initial, final = 0.858126 0.421722 Final line search alpha, max atom move = 2.26138e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055431 | 0.055431 | 0.055431 | 0.0 | 92.67 Neigh | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 2.72 Comm | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.04 Other | | 0.001998 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14471 -515.2756 -515.2756 386.50158 -478.46582 103.13428 1534.8363 -515.2756 0 14472 -515.2756 -515.2756 386.50158 -478.46582 103.13428 1534.8363 -515.2756 0 Loop time of 0.0335879 on 1 procs for 1 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 = -515.27560426 -515.27560426 -515.27560426 Force two-norm initial, final = 1.39607 1.39607 Force max component initial, final = 1.21394 1.21394 Final line search alpha, max atom move = 3.92802e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030853 | 0.030853 | 0.030853 | 0.0 | 91.86 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 2.32 Comm | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.0014 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14472 -515.19993 -515.19993 657.18873 -634.85474 147.60094 2458.82 -515.19993 0 14484 -515.22216 -515.22216 97.781907 69.781073 71.261196 152.30345 -515.22216 0 Loop time of 0.0659678 on 1 procs for 12 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.199928449 -515.222159349 -515.222159349 Force two-norm initial, final = 2.16717 0.215005 Force max component initial, final = 1.94474 0.120432 Final line search alpha, max atom move = 1.98305e-07 2.38823e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039462 | 0.039462 | 0.039462 | 0.0 | 59.82 Neigh | 0.012794 | 0.012794 | 0.012794 | 0.0 | 19.39 Comm | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.08 Other | | 0.01259 | | | 19.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 9 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14484 -515.17089 -515.17089 308.2608 1.8391293 81.556005 841.38728 -515.17089 0 14485 -515.17089 -515.17089 308.2608 1.8391293 81.556005 841.38728 -515.17089 0 Loop time of 0.0243719 on 1 procs for 1 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 = -515.170888234 -515.170888234 -515.170888234 Force two-norm initial, final = 0.735236 0.735236 Force max component initial, final = 0.665802 0.665802 Final line search alpha, max atom move = 1.43237e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020686 | 0.020686 | 0.020686 | 0.0 | 84.88 Neigh | 0.001035 | 0.001035 | 0.001035 | 0.0 | 4.25 Comm | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001942 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14485 -515.13527 -515.13527 469.24728 -40.882526 87.197936 1361.4264 -515.13527 0 14500 -515.14386 -515.14386 -396.89129 253.69282 -1103.0266 -341.34013 -515.14386 0 14515 -515.1471 -515.1471 49.619183 61.96705 -2.1581319 89.048631 -515.1471 0 Loop time of 0.106049 on 1 procs for 30 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 = -515.135274075 -515.147104931 -515.147104931 Force two-norm initial, final = 1.15824 0.10226 Force max component initial, final = 1.07732 0.0704663 Final line search alpha, max atom move = 8.68426e-07 6.11948e-08 Iterations, force evaluations = 30 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07269 | 0.07269 | 0.07269 | 0.0 | 68.54 Neigh | 0.01109 | 0.01109 | 0.01109 | 0.0 | 10.46 Comm | 0.016551 | 0.016551 | 0.016551 | 0.0 | 15.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.05 Other | | 0.005636 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14515 -515.13079 -515.13079 145.0964 43.58785 -11.145802 402.84715 -515.13079 0 14526 -515.13136 -515.13136 0.86926768 85.765225 -127.70048 44.543057 -515.13136 0 Loop time of 0.0320091 on 1 procs for 11 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 = -515.13078915 -515.131363646 -515.131363646 Force two-norm initial, final = 0.331247 0.137297 Force max component initial, final = 0.318917 0.101102 Final line search alpha, max atom move = 3.7731e-07 3.8147e-08 Iterations, force evaluations = 11 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023815 | 0.023815 | 0.023815 | 0.0 | 74.40 Neigh | 0.0047607 | 0.0047607 | 0.0047607 | 0.0 | 14.87 Comm | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.002298 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14526 -515.12967 -515.12967 53.229293 102.6792 -128.97745 185.98613 -515.12967 0 14527 -515.12967 -515.12967 53.229293 102.6792 -128.97745 185.98613 -515.12967 0 Loop time of 0.0158732 on 1 procs for 1 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.129668188 -515.129668188 -515.129668188 Force two-norm initial, final = 0.205008 0.205008 Force max component initial, final = 0.147252 0.147252 Final line search alpha, max atom move = 2.59059e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013442 | 0.013442 | 0.013442 | 0.0 | 84.68 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 4.91 Comm | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.09 Other | | 0.001184 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14527 -515.14251 -515.14251 61.094146 154.96162 -121.82291 150.14373 -515.14251 0 14528 -515.14251 -515.14251 61.094146 154.96162 -121.82291 150.14373 -515.14251 0 Loop time of 0.0162611 on 1 procs for 1 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 = -515.14250954 -515.14250954 -515.14250954 Force two-norm initial, final = 0.202697 0.202697 Force max component initial, final = 0.122689 0.122689 Final line search alpha, max atom move = 1.55462e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013747 | 0.013747 | 0.013747 | 0.0 | 84.54 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 4.80 Comm | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.12 Other | | 0.001219 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14528 -515.17008 -515.17008 16.361479 229.33678 -110.07184 -70.180507 -515.17008 0 14534 -515.17037 -515.17037 6.9726261 47.363106 127.85762 -154.30285 -515.17037 0 Loop time of 0.0259728 on 1 procs for 6 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 = -515.170076606 -515.170370206 -515.170370206 Force two-norm initial, final = 0.235292 0.170077 Force max component initial, final = 0.181574 0.12216 Final line search alpha, max atom move = 3.1227e-07 3.8147e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020005 | 0.020005 | 0.020005 | 0.0 | 77.02 Neigh | 0.0030351 | 0.0030351 | 0.0030351 | 0.0 | 11.69 Comm | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002005 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14534 -515.21323 -515.21323 -98.735624 134.37157 135.99701 -566.57545 -515.21323 0 14536 -515.21335 -515.21335 97.923694 104.8632 107.48662 81.421269 -515.21335 0 Loop time of 0.018595 on 1 procs for 2 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.213225668 -515.213354609 -515.213354609 Force two-norm initial, final = 0.490824 0.186647 Force max component initial, final = 0.44857 0.0850851 Final line search alpha, max atom move = 1.94447e-07 1.65446e-08 Iterations, force evaluations = 2 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015456 | 0.015456 | 0.015456 | 0.0 | 83.12 Neigh | 0.001236 | 0.001236 | 0.001236 | 0.0 | 6.65 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001351 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14536 -515.26953 -515.26953 -56.105286 215.61428 107.42768 -491.35782 -515.26953 0 14545 -515.27253 -515.27253 115.52309 -33.680555 187.34482 192.90499 -515.27253 0 Loop time of 0.0297358 on 1 procs for 9 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 = -515.269531625 -515.272533805 -515.272533805 Force two-norm initial, final = 0.524093 0.236064 Force max component initial, final = 0.388973 0.152719 Final line search alpha, max atom move = 1.52955e-07 2.33591e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021985 | 0.021985 | 0.021985 | 0.0 | 73.93 Neigh | 0.0047414 | 0.0047414 | 0.0047414 | 0.0 | 15.95 Comm | 0.001025 | 0.001025 | 0.001025 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.08 Other | | 0.001961 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14545 -515.34199 -515.34199 -73.756683 145.51193 163.77859 -530.56056 -515.34199 0 14547 -515.34226 -515.34226 110.54861 58.870913 57.534105 215.24082 -515.34226 0 Loop time of 0.0178621 on 1 procs for 2 steps with 116 atoms 112.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.341994006 -515.342263805 -515.342263805 Force two-norm initial, final = 0.519864 0.310677 Force max component initial, final = 0.41993 0.170386 Final line search alpha, max atom move = 1.05659e-07 1.80028e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015203 | 0.015203 | 0.015203 | 0.0 | 85.11 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 4.24 Comm | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.12 Other | | 0.001358 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14547 -515.41621 -515.41621 -98.697313 277.62795 9.5885456 -583.30844 -515.41621 0 14549 -515.41685 -515.41685 240.3435 27.124652 120.34289 573.56296 -515.41685 0 Loop time of 0.0210068 on 1 procs for 2 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 = -515.416214569 -515.416848724 -515.416848724 Force two-norm initial, final = 0.688687 0.652063 Force max component initial, final = 0.461629 0.454005 Final line search alpha, max atom move = 2.21615e-08 1.00614e-08 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017883 | 0.017883 | 0.017883 | 0.0 | 85.13 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 3.76 Comm | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001672 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14549 -515.48938 -515.48938 10.688491 234.71471 46.905802 -249.55504 -515.48938 0 14566 -515.51378 -515.51378 95.680613 89.773842 93.091546 104.17645 -515.51378 0 Loop time of 0.037178 on 1 procs for 17 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.489382431 -515.513779748 -515.513779748 Force two-norm initial, final = 0.725146 0.186896 Force max component initial, final = 0.235783 0.0824189 Final line search alpha, max atom move = 3.1452e-07 2.59224e-08 Iterations, force evaluations = 17 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026405 | 0.026405 | 0.026405 | 0.0 | 71.02 Neigh | 0.0069914 | 0.0069914 | 0.0069914 | 0.0 | 18.81 Comm | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.002436 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14566 -515.59338 -515.59338 -178.34095 300.73405 -12.95787 -822.79902 -515.59338 0 14568 -515.59357 -515.59357 194.73039 228.22596 163.91479 192.05044 -515.59357 0 Loop time of 0.019062 on 1 procs for 2 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.593376542 -515.593569781 -515.593569781 Force two-norm initial, final = 0.741217 0.376832 Force max component initial, final = 0.650783 0.180451 Final line search alpha, max atom move = 8.05845e-08 1.45416e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015892 | 0.015892 | 0.015892 | 0.0 | 83.37 Neigh | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 6.18 Comm | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001432 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14568 -515.66056 -515.66056 -59.384482 388.36238 62.954439 -629.47027 -515.66056 0 14574 -515.67012 -515.67012 -29.757171 214.80029 -392.61973 88.547928 -515.67012 0 Loop time of 0.0268559 on 1 procs for 6 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.660558419 -515.670122851 -515.670122851 Force two-norm initial, final = 0.74032 0.427531 Force max component initial, final = 0.497763 0.310378 Final line search alpha, max atom move = 5.94394e-08 1.84487e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022834 | 0.022834 | 0.022834 | 0.0 | 85.02 Neigh | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 3.38 Comm | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.002303 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14574 -515.72522 -515.72522 -238.56344 365.32475 -472.28728 -608.72779 -515.72522 0 14576 -515.72541 -515.72541 263.57154 355.3277 187.13681 248.25012 -515.72541 0 Loop time of 0.019275 on 1 procs for 2 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.725215555 -515.725409068 -515.725409068 Force two-norm initial, final = 0.737472 0.479353 Force max component initial, final = 0.481281 0.280811 Final line search alpha, max atom move = 4.87184e-08 1.36807e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016213 | 0.016213 | 0.016213 | 0.0 | 84.12 Neigh | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 4.76 Comm | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.001553 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14576 -515.75732 -515.75732 124.63409 446.22504 140.26079 -212.58357 -515.75732 0 14577 -515.75732 -515.75732 124.63409 446.22504 140.26079 -212.58357 -515.75732 0 Loop time of 0.0167749 on 1 procs for 1 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 = -515.757316333 -515.757316333 -515.757316333 Force two-norm initial, final = 0.550404 0.550404 Force max component initial, final = 0.352698 0.352698 Final line search alpha, max atom move = 2.70394e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014915 | 0.014915 | 0.014915 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000494 | 0.000494 | 0.000494 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.00135 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14577 -515.76332 -515.76332 55.802742 448.83577 126.25949 -407.68704 -515.76332 0 14578 -515.76332 -515.76332 55.802742 448.83577 126.25949 -407.68704 -515.76332 0 Loop time of 0.0207019 on 1 procs for 1 steps with 116 atoms 115.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.763322647 -515.763322647 -515.763322647 Force two-norm initial, final = 0.627465 0.627465 Force max component initial, final = 0.354762 0.354762 Final line search alpha, max atom move = 2.68821e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017555 | 0.017555 | 0.017555 | 0.0 | 84.80 Neigh | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 3.73 Comm | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.07 Other | | 0.001718 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14578 -515.74289 -515.74289 63.152436 359.91949 145.95599 -316.41817 -515.74289 0 14579 -515.74289 -515.74289 63.152436 359.91949 145.95599 -316.41817 -515.74289 0 Loop time of 0.0212181 on 1 procs for 1 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 = -515.742887455 -515.742887455 -515.742887455 Force two-norm initial, final = 0.53447 0.53447 Force max component initial, final = 0.284482 0.284482 Final line search alpha, max atom move = 3.35232e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018075 | 0.018075 | 0.018075 | 0.0 | 85.19 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 3.54 Comm | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.13 Other | | 0.001751 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14579 -515.69746 -515.69746 160.61508 207.39568 202.23478 72.214774 -515.69746 0 14580 -515.69746 -515.69746 160.61508 207.39568 202.23478 72.214774 -515.69746 0 Loop time of 0.0170209 on 1 procs for 1 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 = -515.697456541 -515.697456541 -515.697456541 Force two-norm initial, final = 0.379009 0.379009 Force max component initial, final = 0.163927 0.163927 Final line search alpha, max atom move = 5.81769e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015107 | 0.015107 | 0.015107 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001415 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14580 -515.6302 -515.6302 353.03273 22.11906 292.00631 744.97281 -515.6302 0 14597 -515.63964 -515.63964 85.286621 108.59627 173.05221 -25.788618 -515.63964 0 Loop time of 0.043592 on 1 procs for 17 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.63019637 -515.639635857 -515.639635857 Force two-norm initial, final = 0.700195 0.207003 Force max component initial, final = 0.58883 0.136789 Final line search alpha, max atom move = 2.83543e-07 3.87856e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032703 | 0.032703 | 0.032703 | 0.0 | 75.02 Neigh | 0.0060043 | 0.0060043 | 0.0060043 | 0.0 | 13.77 Comm | 0.001457 | 0.001457 | 0.001457 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.08 Other | | 0.003392 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14597 -515.5514 -515.5514 365.70079 -127.18967 283.83464 940.45739 -515.5514 0 14600 -515.55258 -515.55258 767.18939 627.17856 -239.30491 1913.6945 -515.55258 0 14608 -515.55555 -515.55555 7.1217991 123.49069 9.4021884 -111.52749 -515.55555 0 Loop time of 0.0518689 on 1 procs for 11 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 = -515.551399907 -515.555551377 -515.555551377 Force two-norm initial, final = 0.842497 0.159319 Force max component initial, final = 0.743362 0.0976552 Final line search alpha, max atom move = 3.90629e-07 3.8147e-08 Iterations, force evaluations = 11 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043166 | 0.043166 | 0.043166 | 0.0 | 83.22 Neigh | 0.0045495 | 0.0045495 | 0.0045495 | 0.0 | 8.77 Comm | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 2.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.09 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.06 Other | | 0.002805 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14608 -515.45968 -515.45968 304.84921 -157.28174 114.54992 957.27945 -515.45968 0 14616 -515.4637 -515.4637 23.805454 19.504033 19.993876 31.918452 -515.4637 0 Loop time of 0.063463 on 1 procs for 8 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 = -515.459683316 -515.463702315 -515.463702315 Force two-norm initial, final = 0.84906 0.144335 Force max component initial, final = 0.75686 0.0452493 Final line search alpha, max atom move = 3.77929e-07 1.7101e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033731 | 0.033731 | 0.033731 | 0.0 | 53.15 Neigh | 0.0059578 | 0.0059578 | 0.0059578 | 0.0 | 9.39 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 34.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.04 Other | | 0.002135 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14616 -515.36828 -515.36828 299.30286 -291.89986 94.942865 1094.8656 -515.36828 0 14623 -515.37176 -515.37176 -15.220666 120.31004 429.41781 -595.38986 -515.37176 0 Loop time of 0.0703161 on 1 procs for 7 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.368280144 -515.371760211 -515.371760211 Force two-norm initial, final = 0.945744 0.606308 Force max component initial, final = 0.865843 0.470675 Final line search alpha, max atom move = 2.04462e-08 9.6235e-09 Iterations, force evaluations = 7 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024571 | 0.024571 | 0.024571 | 0.0 | 34.94 Neigh | 0.028334 | 0.028334 | 0.028334 | 0.0 | 40.30 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 21.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.05 Other | | 0.002551 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14623 -515.28146 -515.28146 250.49926 -153.68359 477.00902 428.17235 -515.28146 0 14624 -515.28146 -515.28146 250.49926 -153.68359 477.00902 428.17235 -515.28146 0 Loop time of 0.032516 on 1 procs for 1 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 = -515.281464254 -515.281464254 -515.281464254 Force two-norm initial, final = 0.627356 0.627356 Force max component initial, final = 0.37732 0.37732 Final line search alpha, max atom move = 2.52749e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029583 | 0.029583 | 0.029583 | 0.0 | 90.98 Neigh | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 2.47 Comm | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Other | | 0.001547 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14624 -515.19869 -515.19869 516.90058 -352.24965 506.33059 1396.6208 -515.19869 0 14625 -515.19869 -515.19869 516.90058 -352.24965 506.33059 1396.6208 -515.19869 0 Loop time of 0.0578139 on 1 procs for 1 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.19868939 -515.19868939 -515.19868939 Force two-norm initial, final = 1.34337 1.34337 Force max component initial, final = 1.10474 1.10474 Final line search alpha, max atom move = 4.31627e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053986 | 0.053986 | 0.053986 | 0.0 | 93.38 Neigh | 0.0012 | 0.0012 | 0.0012 | 0.0 | 2.08 Comm | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.03 Other | | 0.001912 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14625 -515.12947 -515.12947 769.29287 -468.78738 524.63708 2252.0289 -515.12947 0 14639 -515.15802 -515.15802 348.65773 214.89268 347.38618 483.69431 -515.15802 0 Loop time of 0.0826201 on 1 procs for 14 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 = -515.129471578 -515.158016166 -515.158016166 Force two-norm initial, final = 2.03147 0.535281 Force max component initial, final = 1.78138 0.382593 Final line search alpha, max atom move = 2.49266e-08 9.53674e-09 Iterations, force evaluations = 14 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064997 | 0.064997 | 0.064997 | 0.0 | 78.67 Neigh | 0.0064175 | 0.0064175 | 0.0064175 | 0.0 | 7.77 Comm | 0.0083227 | 0.0083227 | 0.0083227 | 0.0 | 10.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Other | | 0.002851 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14639 -515.116 -515.116 516.26508 160.32365 329.36217 1059.1094 -515.116 0 14663 -515.12393 -515.12393 55.136374 131.83258 5.904255 27.672292 -515.12393 0 Loop time of 0.064482 on 1 procs for 24 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 = -515.115997141 -515.123926637 -515.123926637 Force two-norm initial, final = 0.908873 0.120508 Force max component initial, final = 0.838174 0.104377 Final line search alpha, max atom move = 6.84015e-07 7.13951e-08 Iterations, force evaluations = 24 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054668 | 0.054668 | 0.054668 | 0.0 | 84.78 Neigh | 0.0054688 | 0.0054688 | 0.0054688 | 0.0 | 8.48 Comm | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.05 Other | | 0.002944 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14663 -515.10003 -515.10003 166.65405 99.422245 -15.798924 416.33883 -515.10003 0 14664 -515.10003 -515.10003 166.65405 99.422245 -15.798924 416.33883 -515.10003 0 Loop time of 0.0239091 on 1 procs for 1 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 = -515.100031301 -515.100031301 -515.100031301 Force two-norm initial, final = 0.356951 0.356951 Force max component initial, final = 0.329621 0.329621 Final line search alpha, max atom move = 5.78649e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020383 | 0.020383 | 0.020383 | 0.0 | 85.25 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 3.28 Comm | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.06 Other | | 0.002031 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14664 -515.09111 -515.09111 236.6721 98.441818 -25.303711 636.87818 -515.09111 0 14665 -515.09111 -515.09111 236.6721 98.441818 -25.303711 636.87818 -515.09111 0 Loop time of 0.0167181 on 1 procs for 1 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 = -515.091109227 -515.091109227 -515.091109227 Force two-norm initial, final = 0.529571 0.529571 Force max component initial, final = 0.504225 0.504225 Final line search alpha, max atom move = 3.78273e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013906 | 0.013906 | 0.013906 | 0.0 | 83.18 Neigh | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 5.92 Comm | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001292 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14665 -515.09735 -515.09735 263.49774 134.44938 -20.245346 676.28917 -515.09735 0 14686 -515.09735 -515.09735 263.10252 134.15639 -20.453952 675.60512 -515.09735 0 Loop time of 0.0800819 on 1 procs for 21 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 = -515.097352268 -515.097352382 -515.097352382 Force two-norm initial, final = 0.560176 0.55962 Force max component initial, final = 0.535427 0.534886 Final line search alpha, max atom move = 3.5659e-08 1.90735e-08 Iterations, force evaluations = 21 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051333 | 0.051333 | 0.051333 | 0.0 | 64.10 Neigh | 0.019578 | 0.019578 | 0.019578 | 0.0 | 24.45 Comm | 0.003221 | 0.003221 | 0.003221 | 0.0 | 4.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.08 Other | | 0.005885 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14686 -515.11894 -515.11894 242.10578 200.01785 -2.7207307 529.02021 -515.11894 0 14687 -515.11894 -515.11894 242.10578 200.01785 -2.7207307 529.02021 -515.11894 0 Loop time of 0.0229888 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.118940115 -515.118940115 -515.118940115 Force two-norm initial, final = 0.453275 0.453275 Force max component initial, final = 0.418833 0.418833 Final line search alpha, max atom move = 4.55396e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018999 | 0.018999 | 0.018999 | 0.0 | 82.65 Neigh | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 5.21 Comm | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.002056 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14687 -515.15588 -515.15588 164.78999 281.95976 20.40802 192.00219 -515.15588 0 14688 -515.15588 -515.15588 164.78999 281.95976 20.40802 192.00219 -515.15588 0 Loop time of 0.0212309 on 1 procs for 1 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 = -515.155878185 -515.155878185 -515.155878185 Force two-norm initial, final = 0.283795 0.283795 Force max component initial, final = 0.223231 0.223231 Final line search alpha, max atom move = 8.54427e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018458 | 0.018458 | 0.018458 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.002024 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14688 -515.20724 -515.20724 31.971586 377.50603 39.945329 -321.5366 -515.20724 0 14696 -515.20881 -515.20881 50.87278 80.698942 85.299398 -13.379999 -515.20881 0 Loop time of 0.024668 on 1 procs for 8 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 = -515.20723697 -515.208806929 -515.208806929 Force two-norm initial, final = 0.456242 0.116155 Force max component initial, final = 0.298877 0.0675313 Final line search alpha, max atom move = 4.58346e-07 3.09527e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018477 | 0.018477 | 0.018477 | 0.0 | 74.90 Neigh | 0.0035408 | 0.0035408 | 0.0035408 | 0.0 | 14.35 Comm | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001758 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 9 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14696 -515.27457 -515.27457 -130.47793 222.85141 84.643028 -698.92823 -515.27457 0 14698 -515.27476 -515.27476 144.2131 152.38387 127.32337 152.93206 -515.27476 0 Loop time of 0.0183361 on 1 procs for 2 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.274573853 -515.274755357 -515.274755357 Force two-norm initial, final = 0.624321 0.294857 Force max component initial, final = 0.55331 0.121085 Final line search alpha, max atom move = 1.22295e-07 1.48081e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01549 | 0.01549 | 0.01549 | 0.0 | 84.48 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 4.19 Comm | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.26 Other | | 0.001469 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14698 -515.34791 -515.34791 -59.406117 346.06237 104.84444 -629.12516 -515.34791 0 14700 -515.34836 -515.34836 -845.6325 -1256.4217 -856.25189 -424.22392 -515.34836 0 14706 -515.35524 -515.35524 98.847412 66.894483 31.649097 197.99866 -515.35524 0 Loop time of 0.0285411 on 1 procs for 8 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 = -515.347906664 -515.355241802 -515.355241802 Force two-norm initial, final = 0.716677 0.236695 Force max component initial, final = 0.49797 0.156737 Final line search alpha, max atom move = 1.25712e-07 1.97038e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021903 | 0.021903 | 0.021903 | 0.0 | 76.74 Neigh | 0.0034738 | 0.0034738 | 0.0034738 | 0.0 | 12.17 Comm | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 3.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.06 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.002176 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14706 -515.4362 -515.4362 -135.403 311.65386 -24.840713 -693.02216 -515.4362 0 14709 -515.43666 -515.43666 163.1153 117.96669 105.71084 265.66836 -515.43666 0 Loop time of 0.0209539 on 1 procs for 3 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 = -515.436195349 -515.436664815 -515.436664815 Force two-norm initial, final = 0.682046 0.403618 Force max component initial, final = 0.548422 0.210268 Final line search alpha, max atom move = 4.53552e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017219 | 0.017219 | 0.017219 | 0.0 | 82.18 Neigh | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 7.50 Comm | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001514 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14709 -515.51333 -515.51333 -93.960647 319.112 27.13037 -628.12432 -515.51333 0 14743 -515.53583 -515.53583 76.725845 69.041182 83.935207 77.201148 -515.53583 0 Loop time of 0.05722 on 1 procs for 34 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.513327404 -515.535831132 -515.535831132 Force two-norm initial, final = 0.772253 0.146173 Force max component initial, final = 0.496977 0.0663891 Final line search alpha, max atom move = 4.66583e-07 3.0976e-08 Iterations, force evaluations = 34 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040935 | 0.040935 | 0.040935 | 0.0 | 71.54 Neigh | 0.010081 | 0.010081 | 0.010081 | 0.0 | 17.62 Comm | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.11 Other | | 0.004116 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14743 -515.61674 -515.61674 -215.17341 255.79311 -13.023383 -888.28995 -515.61674 0 14745 -515.61693 -515.61693 230.24074 265.83945 207.87308 217.0097 -515.61693 0 Loop time of 0.0176048 on 1 procs for 2 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 = -515.616739933 -515.616934701 -515.616934701 Force two-norm initial, final = 0.794923 0.444623 Force max component initial, final = 0.702513 0.210165 Final line search alpha, max atom move = 3.56019e-08 7.48228e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014895 | 0.014895 | 0.014895 | 0.0 | 84.61 Neigh | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 4.29 Comm | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001419 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14745 -515.68295 -515.68295 -25.918464 404.41076 127.02217 -609.18832 -515.68295 0 14759 -515.6963 -515.6963 88.429509 101.76042 28.351811 135.1763 -515.6963 0 Loop time of 0.0636561 on 1 procs for 14 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 = -515.682951263 -515.696298454 -515.696298454 Force two-norm initial, final = 0.774859 0.201962 Force max component initial, final = 0.481657 0.106892 Final line search alpha, max atom move = 1.60882e-07 1.71971e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054745 | 0.054745 | 0.054745 | 0.0 | 86.00 Neigh | 0.0048792 | 0.0048792 | 0.0048792 | 0.0 | 7.66 Comm | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.04 Other | | 0.002769 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14759 -515.74903 -515.74903 -115.91901 224.56284 -25.270381 -547.0495 -515.74903 0 14761 -515.74907 -515.74907 174.72669 141.94086 126.89683 255.34237 -515.74907 0 Loop time of 0.0285702 on 1 procs for 2 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 = -515.749029357 -515.749065245 -515.749065245 Force two-norm initial, final = 0.543432 0.373664 Force max component initial, final = 0.432413 0.201854 Final line search alpha, max atom move = 4.96943e-08 1.0031e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02565 | 0.02565 | 0.02565 | 0.0 | 89.78 Neigh | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 3.33 Comm | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.06 Other | | 0.001401 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14761 -515.77629 -515.77629 46.582703 188.18696 109.82488 -158.26374 -515.77629 0 14767 -515.78141 -515.78141 200.78978 154.22371 248.81904 199.32659 -515.78141 0 Loop time of 0.033463 on 1 procs for 6 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 = -515.776289128 -515.78140546 -515.78140546 Force two-norm initial, final = 0.409266 0.347912 Force max component initial, final = 0.148726 0.196629 Final line search alpha, max atom move = 6.7353e-08 1.32435e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017789 | 0.017789 | 0.017789 | 0.0 | 53.16 Neigh | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 4.58 Comm | 0.012428 | 0.012428 | 0.012428 | 0.0 | 37.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.001687 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14767 -515.78113 -515.78113 151.48038 101.39474 266.44195 86.60446 -515.78113 0 14768 -515.78113 -515.78113 151.48038 101.39474 266.44195 86.60446 -515.78113 0 Loop time of 0.0302219 on 1 procs for 1 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 = -515.781132439 -515.781132439 -515.781132439 Force two-norm initial, final = 0.319995 0.319995 Force max component initial, final = 0.210535 0.210535 Final line search alpha, max atom move = 9.05953e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028512 | 0.028512 | 0.028512 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.00122 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14768 -515.75136 -515.75136 192.68051 -49.644679 318.92743 308.75879 -515.75136 0 14769 -515.75136 -515.75136 192.68051 -49.644679 318.92743 308.75879 -515.75136 0 Loop time of 0.0274789 on 1 procs for 1 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.751360772 -515.751360772 -515.751360772 Force two-norm initial, final = 0.433163 0.433163 Force max component initial, final = 0.252008 0.252008 Final line search alpha, max atom move = 3.78431e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014093 | 0.014093 | 0.014093 | 0.0 | 51.29 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 2.88 Comm | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.08 Other | | 0.01207 | | | 43.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14769 -515.69437 -515.69437 336.13495 -261.92934 408.13569 862.19849 -515.69437 0 14781 -515.69982 -515.69982 52.189991 10.450661 13.284635 132.83468 -515.69982 0 Loop time of 0.0996211 on 1 procs for 12 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.694367271 -515.699816897 -515.699816897 Force two-norm initial, final = 0.862996 0.198384 Force max component initial, final = 0.681285 0.104957 Final line search alpha, max atom move = 3.01062e-07 3.15987e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066308 | 0.066308 | 0.066308 | 0.0 | 66.56 Neigh | 0.029262 | 0.029262 | 0.029262 | 0.0 | 29.37 Comm | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.03 Other | | 0.002739 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14781 -515.62242 -515.62242 286.61825 -228.72705 129.23446 959.34733 -515.62242 0 14794 -515.62598 -515.62598 11.465766 -27.987537 14.235119 48.149716 -515.62598 0 Loop time of 0.124182 on 1 procs for 13 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.622415247 -515.6259846 -515.6259846 Force two-norm initial, final = 0.853895 0.0998159 Force max component initial, final = 0.758178 0.0380489 Final line search alpha, max atom move = 1.02631e-06 3.90501e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093585 | 0.093585 | 0.093585 | 0.0 | 75.36 Neigh | 0.025177 | 0.025177 | 0.025177 | 0.0 | 20.27 Comm | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.03 Other | | 0.003613 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14794 -515.53632 -515.53632 294.64716 -296.09306 137.13059 1042.9039 -515.53632 0 14800 -515.53936 -515.53936 31.695483 58.655331 46.632965 -10.201848 -515.53936 0 14801 -515.53936 -515.53936 31.695483 58.655331 46.632965 -10.201848 -515.53936 0 Loop time of 0.05053 on 1 procs for 7 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 = -515.536316933 -515.539361287 -515.539361287 Force two-norm initial, final = 0.919541 0.126644 Force max component initial, final = 0.824379 0.046384 Final line search alpha, max atom move = 5.20958e-07 2.41641e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042634 | 0.042634 | 0.042634 | 0.0 | 84.37 Neigh | 0.0047836 | 0.0047836 | 0.0047836 | 0.0 | 9.47 Comm | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 1.98 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.002067 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14801 -515.59544 -515.59544 -223.22644 -27.008679 115.20176 -757.8724 -515.59544 0 14803 -515.59565 -515.59565 183.03389 201.81457 243.27073 104.01638 -515.59565 0 Loop time of 0.0432861 on 1 procs for 2 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 = -515.595436696 -515.595647571 -515.595647571 Force two-norm initial, final = 0.645243 0.342218 Force max component initial, final = 0.599197 0.192285 Final line search alpha, max atom move = 8.86944e-08 1.70546e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040172 | 0.040172 | 0.040172 | 0.0 | 92.81 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 1.82 Comm | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.04 Other | | 0.001705 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14803 -515.51062 -515.51062 443.74225 -100.71356 367.67893 1064.2614 -515.51062 0 14808 -515.51074 -515.51074 167.76067 137.29262 -122.08313 488.07251 -515.51074 0 Loop time of 0.052006 on 1 procs for 5 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.510616193 -515.510744549 -515.510744549 Force two-norm initial, final = 0.901418 0.427191 Force max component initial, final = 0.841241 0.385789 Final line search alpha, max atom move = 4.1241e-08 1.59103e-08 Iterations, force evaluations = 5 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046645 | 0.046645 | 0.046645 | 0.0 | 89.69 Neigh | 0.0023611 | 0.0023611 | 0.0023611 | 0.0 | 4.54 Comm | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.05 Other | | 0.002102 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14808 -515.42234 -515.42234 436.29648 -177.07537 -11.838279 1497.8031 -515.42234 0 14820 -515.428 -515.428 117.52386 48.00784 72.632531 231.93121 -515.428 0 Loop time of 0.0689151 on 1 procs for 12 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.422338987 -515.427996923 -515.427996923 Force two-norm initial, final = 1.23824 0.21667 Force max component initial, final = 1.18412 0.183328 Final line search alpha, max atom move = 1.30297e-07 2.38871e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043679 | 0.043679 | 0.043679 | 0.0 | 63.38 Neigh | 0.020896 | 0.020896 | 0.020896 | 0.0 | 30.32 Comm | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.05 Other | | 0.002964 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14820 -515.34881 -515.34881 387.54781 -175.81879 158.68247 1179.7798 -515.34881 0 14827 -515.35214 -515.35214 127.56837 158.21878 128.23641 96.249911 -515.35214 0 Loop time of 0.046155 on 1 procs for 7 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.348811036 -515.352135831 -515.352135831 Force two-norm initial, final = 1.0017 0.240191 Force max component initial, final = 0.932955 0.125163 Final line search alpha, max atom move = 1.23887e-07 1.55061e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040583 | 0.040583 | 0.040583 | 0.0 | 87.93 Neigh | 0.0024464 | 0.0024464 | 0.0024464 | 0.0 | 5.30 Comm | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.002211 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14827 -515.28754 -515.28754 386.0734 39.940297 191.0343 927.24561 -515.28754 0 14828 -515.28754 -515.28754 386.0734 39.940297 191.0343 927.24561 -515.28754 0 Loop time of 0.0349648 on 1 procs for 1 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 = -515.287538289 -515.287538289 -515.287538289 Force two-norm initial, final = 0.780735 0.780735 Force max component initial, final = 0.733425 0.733425 Final line search alpha, max atom move = 1.3003e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030932 | 0.030932 | 0.030932 | 0.0 | 88.47 Neigh | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 3.46 Comm | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.06 Other | | 0.002089 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14828 -515.23624 -515.23624 617.60174 -28.010166 244.74644 1636.0689 -515.23624 0 14829 -515.23624 -515.23624 617.60174 -28.010166 244.74644 1636.0689 -515.23624 0 Loop time of 0.046983 on 1 procs for 1 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.236239191 -515.236239191 -515.236239191 Force two-norm initial, final = 1.35735 1.35735 Force max component initial, final = 1.29408 1.29408 Final line search alpha, max atom move = 3.68475e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015863 | 0.015863 | 0.015863 | 0.0 | 33.76 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 1.62 Comm | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.06 Other | | 0.02977 | | | 63.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14829 -515.20029 -515.20029 796.55786 -70.711883 285.53938 2174.8461 -515.20029 0 14832 -515.20062 -515.20062 273.69934 379.28416 370.95493 70.858945 -515.20062 0 Loop time of 0.0493429 on 1 procs for 3 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.20029134 -515.200621522 -515.200621522 Force two-norm initial, final = 1.79948 0.62794 Force max component initial, final = 1.72024 0.300186 Final line search alpha, max atom move = 1.75242e-08 5.26054e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041865 | 0.041865 | 0.041865 | 0.0 | 84.85 Neigh | 0.0050168 | 0.0050168 | 0.0050168 | 0.0 | 10.17 Comm | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.03 Other | | 0.001747 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14832 -515.18108 -515.18108 387.97395 361.33638 392.2058 410.37966 -515.18108 0 14833 -515.18108 -515.18108 387.97395 361.33638 392.2058 410.37966 -515.18108 0 Loop time of 0.0559919 on 1 procs for 1 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 = -515.181080858 -515.181080858 -515.181080858 Force two-norm initial, final = 0.749316 0.749316 Force max component initial, final = 0.324697 0.324697 Final line search alpha, max atom move = 1.46856e-08 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051557 | 0.051557 | 0.051557 | 0.0 | 92.08 Neigh | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 2.15 Comm | 0.000808 | 0.000808 | 0.000808 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.05 Other | | 0.002398 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14833 -515.17792 -515.17792 436.39423 373.49895 391.83068 543.85305 -515.17792 0 14834 -515.17792 -515.17792 436.39423 373.49895 391.83068 543.85305 -515.17792 0 Loop time of 0.0258431 on 1 procs for 1 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.177918294 -515.177918294 -515.177918294 Force two-norm initial, final = 0.81084 0.81084 Force max component initial, final = 0.430303 0.430303 Final line search alpha, max atom move = 1.10814e-08 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023106 | 0.023106 | 0.023106 | 0.0 | 89.41 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 3.02 Comm | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.06 Other | | 0.001413 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14834 -515.19142 -515.19142 416.95845 415.3031 370.10429 465.46795 -515.19142 0 14835 -515.19142 -515.19142 416.95845 415.3031 370.10429 465.46795 -515.19142 0 Loop time of 0.0436909 on 1 procs for 1 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 = -515.191415537 -515.191415537 -515.191415537 Force two-norm initial, final = 0.757488 0.757488 Force max component initial, final = 0.368284 0.368284 Final line search alpha, max atom move = 1.29475e-08 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032881 | 0.032881 | 0.032881 | 0.0 | 75.26 Neigh | 0.0086451 | 0.0086451 | 0.0086451 | 0.0 | 19.79 Comm | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.05 Other | | 0.001575 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14835 -515.22165 -515.22165 331.69174 481.83269 331.02287 182.21967 -515.22165 0 14836 -515.22165 -515.22165 331.69174 481.83269 331.02287 182.21967 -515.22165 0 Loop time of 0.0357599 on 1 procs for 1 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 = -515.22165156 -515.22165156 -515.22165156 Force two-norm initial, final = 0.631536 0.631536 Force max component initial, final = 0.381232 0.381232 Final line search alpha, max atom move = 2.50156e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0292 | 0.0292 | 0.0292 | 0.0 | 81.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.006023 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14836 -515.26818 -515.26818 189.39413 575.33167 280.5818 -287.73107 -515.26818 0 14839 -515.2682 -515.2682 159.35705 518.54758 241.0436 -281.52005 -515.2682 0 Loop time of 0.0416751 on 1 procs for 3 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 = -515.268181431 -515.268196025 -515.268196025 Force two-norm initial, final = 0.627538 0.582945 Force max component initial, final = 0.45521 0.410281 Final line search alpha, max atom move = 2.32444e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035388 | 0.035388 | 0.035388 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.005581 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14839 -515.32912 -515.32912 -17.327565 665.14316 183.15034 -900.27619 -515.32912 0 14845 -515.33232 -515.33232 73.514926 210.16473 -90.610758 100.99081 -515.33232 0 Loop time of 0.059808 on 1 procs for 6 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.329123657 -515.332322688 -515.332322688 Force two-norm initial, final = 0.926437 0.277664 Force max component initial, final = 0.712322 0.166248 Final line search alpha, max atom move = 1.29426e-07 2.15168e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048131 | 0.048131 | 0.048131 | 0.0 | 80.48 Neigh | 0.0090609 | 0.0090609 | 0.0090609 | 0.0 | 15.15 Comm | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.04 Other | | 0.001896 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14845 -515.40391 -515.40391 -117.98577 430.5909 -156.78274 -627.76547 -515.40391 0 14847 -515.40426 -515.40426 136.67655 178.9179 77.577129 153.53462 -515.40426 0 Loop time of 0.0283248 on 1 procs for 2 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 = -515.403910674 -515.404261428 -515.404261428 Force two-norm initial, final = 0.635699 0.253526 Force max component initial, final = 0.49669 0.141514 Final line search alpha, max atom move = 1.0009e-07 1.41641e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024759 | 0.024759 | 0.024759 | 0.0 | 87.41 Neigh | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 4.08 Comm | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.001755 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14847 -515.48048 -515.48048 -67.791274 442.65782 -5.9207343 -640.11091 -515.48048 0 14849 -515.48074 -515.48074 109.38798 15.307938 32.709754 280.14626 -515.48074 0 Loop time of 0.0539041 on 1 procs for 2 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 = -515.480482963 -515.480743018 -515.480743018 Force two-norm initial, final = 0.699739 0.398505 Force max component initial, final = 0.506383 0.221671 Final line search alpha, max atom move = 7.65633e-08 1.69718e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050407 | 0.050407 | 0.050407 | 0.0 | 93.51 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 1.40 Comm | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.05 Other | | 0.002016 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14849 -515.55522 -515.55522 -114.18104 262.64893 -70.453732 -534.73832 -515.55522 0 14851 -515.55552 -515.55552 375.85477 48.545649 262.17939 816.83927 -515.55552 0 Loop time of 0.044369 on 1 procs for 2 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 = -515.555221419 -515.555516942 -515.555516942 Force two-norm initial, final = 0.716659 0.862974 Force max component initial, final = 0.422979 0.646225 Final line search alpha, max atom move = 1.41852e-08 9.16682e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032629 | 0.032629 | 0.032629 | 0.0 | 73.54 Neigh | 0.0095761 | 0.0095761 | 0.0095761 | 0.0 | 21.58 Comm | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.05 Other | | 0.001539 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14851 -515.6226 -515.6226 144.95143 250.1815 146.70992 37.962877 -515.6226 0 14859 -515.64184 -515.64184 97.475615 189.27843 68.828292 34.320123 -515.64184 0 Loop time of 0.067132 on 1 procs for 8 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 = -515.622596091 -515.641837384 -515.641837384 Force two-norm initial, final = 0.763073 0.2814 Force max component initial, final = 0.252805 0.149652 Final line search alpha, max atom move = 1.27452e-07 1.90735e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05774 | 0.05774 | 0.05774 | 0.0 | 86.01 Neigh | 0.0062649 | 0.0062649 | 0.0062649 | 0.0 | 9.33 Comm | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.04 Other | | 0.00218 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14859 -515.70393 -515.70393 -118.92818 397.84186 -50.510877 -704.11553 -515.70393 0 14861 -515.70413 -515.70413 182.84014 118.55164 111.97094 317.99784 -515.70413 0 Loop time of 0.0187559 on 1 procs for 2 steps with 116 atoms 106.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.703930316 -515.704131464 -515.704131464 Force two-norm initial, final = 0.729097 0.44879 Force max component initial, final = 0.556701 0.251466 Final line search alpha, max atom move = 4.57262e-08 1.14986e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016024 | 0.016024 | 0.016024 | 0.0 | 85.44 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 4.11 Comm | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.09 Other | | 0.001409 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14861 -515.74673 -515.74673 24.485702 289.13925 15.162559 -230.8447 -515.74673 0 14862 -515.74673 -515.74673 24.485702 289.13925 15.162559 -230.8447 -515.74673 0 Loop time of 0.0462639 on 1 procs for 1 steps with 116 atoms 34.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.746726028 -515.746726028 -515.746726028 Force two-norm initial, final = 0.540958 0.540958 Force max component initial, final = 0.228563 0.228563 Final line search alpha, max atom move = 4.17247e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044275 | 0.044275 | 0.044275 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000489 | 0.000489 | 0.000489 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.04 Other | | 0.001482 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14862 -515.76572 -515.76572 -68.502803 394.473 -53.61941 -546.362 -515.76572 0 14868 -515.77965 -515.77965 -63.158428 180.95917 -528.06841 157.63395 -515.77965 0 Loop time of 0.0452509 on 1 procs for 6 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 = -515.765718609 -515.779648502 -515.779648502 Force two-norm initial, final = 0.736746 0.516003 Force max component initial, final = 0.431897 0.417312 Final line search alpha, max atom move = 2.50916e-08 1.0471e-08 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04043 | 0.04043 | 0.04043 | 0.0 | 89.35 Neigh | 0.0020695 | 0.0020695 | 0.0020695 | 0.0 | 4.57 Comm | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Other | | 0.001946 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14868 -515.77233 -515.77233 -84.998511 199.91476 -571.23293 116.32263 -515.77233 0 14870 -515.77237 -515.77237 156.88978 172.17006 209.05319 89.446101 -515.77237 0 Loop time of 0.017303 on 1 procs for 2 steps with 116 atoms 115.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.77232995 -515.772367843 -515.772367843 Force two-norm initial, final = 0.547393 0.335152 Force max component initial, final = 0.451471 0.165252 Final line search alpha, max atom move = 1.01897e-07 1.68386e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015369 | 0.015369 | 0.015369 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.07 Other | | 0.001432 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14870 -515.73582 -515.73582 218.89676 88.075744 201.30058 367.31396 -515.73582 0 14871 -515.73582 -515.73582 218.89676 88.075744 201.30058 367.31396 -515.73582 0 Loop time of 0.018662 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.735823874 -515.735823874 -515.735823874 Force two-norm initial, final = 0.447877 0.447877 Force max component initial, final = 0.290265 0.290265 Final line search alpha, max atom move = 3.28552e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015751 | 0.015751 | 0.015751 | 0.0 | 84.40 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 4.29 Comm | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.11 Other | | 0.001533 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14871 -515.67187 -515.67187 380.81319 -66.101292 235.36569 973.17516 -515.67187 0 14877 -515.67734 -515.67734 -20.151628 56.831878 -303.73683 186.45007 -515.67734 0 Loop time of 0.0314209 on 1 procs for 6 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.671873013 -515.677337447 -515.677337447 Force two-norm initial, final = 0.900977 0.312293 Force max component initial, final = 0.76904 0.240035 Final line search alpha, max atom move = 7.94613e-08 1.90735e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025456 | 0.025456 | 0.025456 | 0.0 | 81.02 Neigh | 0.002219 | 0.002219 | 0.002219 | 0.0 | 7.06 Comm | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.11 Other | | 0.002714 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14877 -515.59532 -515.59532 228.88374 -123.25141 -232.8707 1042.7733 -515.59532 0 14887 -515.59734 -515.59734 37.389352 290.92612 -225.90556 47.147495 -515.59734 0 Loop time of 0.033597 on 1 procs for 10 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.595317433 -515.597342552 -515.597342552 Force two-norm initial, final = 0.877872 0.296557 Force max component initial, final = 0.824258 0.23005 Final line search alpha, max atom move = 8.29103e-08 1.90735e-08 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025751 | 0.025751 | 0.025751 | 0.0 | 76.65 Neigh | 0.0040605 | 0.0040605 | 0.0040605 | 0.0 | 12.09 Comm | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.002664 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14887 -515.50172 -515.50172 341.35072 70.973298 -138.57765 1091.6565 -515.50172 0 14894 -515.50446 -515.50446 93.434508 99.295662 120.48863 60.519237 -515.50446 0 Loop time of 0.027329 on 1 procs for 7 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.501724338 -515.504462839 -515.504462839 Force two-norm initial, final = 0.920302 0.175912 Force max component initial, final = 0.863031 0.0952856 Final line search alpha, max atom move = 3.19169e-07 3.04122e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022664 | 0.022664 | 0.022664 | 0.0 | 82.93 Neigh | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 5.67 Comm | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002286 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14894 -515.40359 -515.40359 402.78571 -172.81215 201.46667 1179.7026 -515.40359 0 14900 -515.40722 -515.40722 147.48352 446.26038 -368.82815 365.01833 -515.40722 0 14901 -515.40722 -515.40722 147.48352 446.26038 -368.82815 365.01833 -515.40722 0 Loop time of 0.032037 on 1 procs for 7 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 = -515.403592891 -515.407217609 -515.407217609 Force two-norm initial, final = 0.999052 0.565174 Force max component initial, final = 0.932834 0.353075 Final line search alpha, max atom move = 2.70105e-08 9.53674e-09 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024866 | 0.024866 | 0.024866 | 0.0 | 77.62 Neigh | 0.0035224 | 0.0035224 | 0.0035224 | 0.0 | 10.99 Comm | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 3.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.07 Other | | 0.002501 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14901 -515.30834 -515.30834 428.11358 144.33753 -316.06275 1456.0659 -515.30834 0 14904 -515.3084 -515.3084 127.5239 176.15722 162.49041 43.924072 -515.3084 0 Loop time of 0.0203199 on 1 procs for 3 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 = -515.30834473 -515.30840049 -515.30840049 Force two-norm initial, final = 1.21055 0.314395 Force max component initial, final = 1.15164 0.139359 Final line search alpha, max atom move = 7.51347e-08 1.04707e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016526 | 0.016526 | 0.016526 | 0.0 | 81.33 Neigh | 0.001627 | 0.001627 | 0.001627 | 0.0 | 8.01 Comm | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001522 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14904 -515.21085 -515.21085 402.42813 -111.29877 190.08024 1128.5029 -515.21085 0 14905 -515.21085 -515.21085 402.42813 -111.29877 190.08024 1128.5029 -515.21085 0 Loop time of 0.01723 on 1 procs for 1 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 = -515.210846702 -515.210846702 -515.210846702 Force two-norm initial, final = 1.04555 1.04555 Force max component initial, final = 0.89272 0.89272 Final line search alpha, max atom move = 1.06828e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014535 | 0.014535 | 0.014535 | 0.0 | 84.36 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 4.48 Comm | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001397 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14905 -515.1214 -515.1214 674.31626 -321.55782 196.29094 2148.2157 -515.1214 0 14936 -515.15296 -515.15296 86.767439 141.87298 -147.48469 265.91403 -515.15296 0 Loop time of 0.063741 on 1 procs for 31 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 = -515.121403667 -515.152961711 -515.152961711 Force two-norm initial, final = 1.89301 0.286549 Force max component initial, final = 1.69938 0.21037 Final line search alpha, max atom move = 9.06663e-08 1.90735e-08 Iterations, force evaluations = 31 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045133 | 0.045133 | 0.045133 | 0.0 | 70.81 Neigh | 0.01148 | 0.01148 | 0.01148 | 0.0 | 18.01 Comm | 0.0023263 | 0.0023263 | 0.0023263 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.08 Other | | 0.004752 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14936 -515.09262 -515.09262 297.58596 65.48506 -178.10688 1005.3797 -515.09262 0 14957 -515.09632 -515.09632 123.39619 159.5109 130.04613 80.631553 -515.09632 0 Loop time of 0.0451329 on 1 procs for 21 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 = -515.092617219 -515.096317623 -515.096317623 Force two-norm initial, final = 0.830134 0.188468 Force max component initial, final = 0.795816 0.126287 Final line search alpha, max atom move = 2.70949e-07 3.42174e-08 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033697 | 0.033697 | 0.033697 | 0.0 | 74.66 Neigh | 0.006392 | 0.006392 | 0.006392 | 0.0 | 14.16 Comm | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.003469 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14957 -515.05388 -515.05388 282.17542 110.65245 90.257516 645.6163 -515.05388 0 14971 -515.05619 -515.05619 59.019051 89.078461 7.7053723 80.27332 -515.05619 0 Loop time of 0.0525119 on 1 procs for 14 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.053875105 -515.056188246 -515.056188246 Force two-norm initial, final = 0.553232 0.137142 Force max component initial, final = 0.511138 0.0705375 Final line search alpha, max atom move = 5.40804e-07 3.8147e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040028 | 0.040028 | 0.040028 | 0.0 | 76.23 Neigh | 0.0080814 | 0.0080814 | 0.0080814 | 0.0 | 15.39 Comm | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.07 Other | | 0.002838 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14971 -515.03155 -515.03155 162.28996 58.350973 -27.291855 455.81075 -515.03155 0 15000 -515.03489 -515.03489 0.10280268 -17.197186 27.423551 -9.917957 -515.03489 0 Loop time of 0.132898 on 1 procs for 29 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 = -515.031548366 -515.034888425 -515.034888425 Force two-norm initial, final = 0.377442 0.0648532 Force max component initial, final = 0.360944 0.0217209 Final line search alpha, max atom move = 1.75623e-06 3.8147e-08 Iterations, force evaluations = 29 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085024 | 0.085024 | 0.085024 | 0.0 | 63.98 Neigh | 0.024322 | 0.024322 | 0.024322 | 0.0 | 18.30 Comm | 0.0063736 | 0.0063736 | 0.0063736 | 0.0 | 4.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.04 Other | | 0.01712 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15000 -515.02678 -515.02678 60.551946 -17.424594 11.116405 187.96403 -515.02678 0 15001 -515.02678 -515.02678 60.551946 -17.424594 11.116405 187.96403 -515.02678 0 Loop time of 0.0360739 on 1 procs for 1 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 = -515.026775108 -515.026775108 -515.026775108 Force two-norm initial, final = 0.163803 0.163803 Force max component initial, final = 0.14887 0.14887 Final line search alpha, max atom move = 2.56243e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032537 | 0.032537 | 0.032537 | 0.0 | 90.19 Neigh | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 3.19 Comm | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.001712 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15001 -515.03411 -515.03411 83.942704 20.690243 21.190887 209.94698 -515.03411 0 15002 -515.03411 -515.03411 83.942704 20.690243 21.190887 209.94698 -515.03411 0 Loop time of 0.0443771 on 1 procs for 1 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.03411047 -515.03411047 -515.03411047 Force two-norm initial, final = 0.177371 0.177371 Force max component initial, final = 0.166281 0.166281 Final line search alpha, max atom move = 2.29413e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041921 | 0.041921 | 0.041921 | 0.0 | 94.47 Neigh | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 1.72 Comm | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.04 Other | | 0.001217 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15002 -515.057 -515.057 61.873007 87.609084 52.456471 45.553466 -515.057 0 15003 -515.057 -515.057 61.873007 87.609084 52.456471 45.553466 -515.057 0 Loop time of 0.03333 on 1 procs for 1 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 = -515.056998835 -515.056998835 -515.056998835 Force two-norm initial, final = 0.115685 0.115685 Force max component initial, final = 0.0693877 0.0693877 Final line search alpha, max atom move = 5.49766e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03124 | 0.03124 | 0.03124 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.05 Other | | 0.001588 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15003 -515.09526 -515.09526 -17.965696 163.52013 92.786731 -310.20395 -515.09526 0 15023 -515.09656 -515.09656 70.279481 146.04238 -93.335185 158.13125 -515.09656 0 Loop time of 0.0893371 on 1 procs for 20 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 = -515.095259158 -515.096563325 -515.096563325 Force two-norm initial, final = 0.336398 0.200315 Force max component initial, final = 0.245686 0.12525 Final line search alpha, max atom move = 1.75172e-07 2.19403e-08 Iterations, force evaluations = 20 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042049 | 0.042049 | 0.042049 | 0.0 | 47.07 Neigh | 0.022487 | 0.022487 | 0.022487 | 0.0 | 25.17 Comm | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.05 Other | | 0.02315 | | | 25.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15023 -515.15088 -515.15088 -77.511709 230.35431 -62.973111 -399.91633 -515.15088 0 15038 -515.15262 -515.15262 225.523 213.40789 268.27861 194.88252 -515.15262 0 Loop time of 0.068572 on 1 procs for 15 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 = -515.150875538 -515.152624984 -515.152624984 Force two-norm initial, final = 0.428315 0.313681 Force max component initial, final = 0.316701 0.212426 Final line search alpha, max atom move = 9.07026e-08 1.92676e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040246 | 0.040246 | 0.040246 | 0.0 | 58.69 Neigh | 0.01064 | 0.01064 | 0.01064 | 0.0 | 15.52 Comm | 0.014717 | 0.014717 | 0.014717 | 0.0 | 21.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.04 Other | | 0.002939 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15038 -515.22168 -515.22168 28.55547 344.65982 280.24116 -539.23458 -515.22168 0 15044 -515.22341 -515.22341 20.780142 97.052072 -85.654788 50.943142 -515.22341 0 Loop time of 0.0525219 on 1 procs for 6 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 = -515.221683894 -515.223407891 -515.223407891 Force two-norm initial, final = 0.592529 0.139817 Force max component initial, final = 0.426923 0.0768289 Final line search alpha, max atom move = 3.73023e-07 2.86589e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032333 | 0.032333 | 0.032333 | 0.0 | 61.56 Neigh | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 2.97 Comm | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.01793 | | | 34.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15044 -515.30295 -515.30295 -202.41262 300.67001 -98.803243 -809.10462 -515.30295 0 15053 -515.30631 -515.30631 87.347002 66.031713 92.853071 103.15622 -515.30631 0 Loop time of 0.060776 on 1 procs for 9 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.302950636 -515.306312652 -515.306312652 Force two-norm initial, final = 0.732454 0.177134 Force max component initial, final = 0.640543 0.0816703 Final line search alpha, max atom move = 2.33542e-07 1.90735e-08 Iterations, force evaluations = 9 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053935 | 0.053935 | 0.053935 | 0.0 | 88.74 Neigh | 0.0035107 | 0.0035107 | 0.0035107 | 0.0 | 5.78 Comm | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.05 Other | | 0.00233 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15053 -515.39212 -515.39212 -164.36762 311.3727 51.316358 -855.79192 -515.39212 0 15061 -515.39667 -515.39667 222.86221 208.76387 77.078667 382.74409 -515.39667 0 Loop time of 0.0470638 on 1 procs for 8 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 = -515.392120718 -515.396673715 -515.396673715 Force two-norm initial, final = 0.769402 0.390116 Force max component initial, final = 0.67732 0.302956 Final line search alpha, max atom move = 4.4694e-08 1.35403e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042562 | 0.042562 | 0.042562 | 0.0 | 90.43 Neigh | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 3.34 Comm | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.07 Other | | 0.002121 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15061 -515.48498 -515.48498 -69.827822 429.83452 9.3773546 -648.69534 -515.48498 0 15063 -515.48512 -515.48512 93.371366 55.532213 31.066856 193.51503 -515.48512 0 Loop time of 0.0385189 on 1 procs for 2 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 = -515.484977625 -515.485122165 -515.485122165 Force two-norm initial, final = 0.666871 0.302767 Force max component initial, final = 0.513232 0.153137 Final line search alpha, max atom move = 8.48736e-08 1.29972e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015256 | 0.015256 | 0.015256 | 0.0 | 39.61 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 2.04 Comm | 0.021077 | 0.021077 | 0.021077 | 0.0 | 54.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.06 Other | | 0.001377 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15063 -515.56438 -515.56438 -207.82115 203.43738 -43.096531 -783.80431 -515.56438 0 15090 -515.58649 -515.58649 66.488384 22.79169 158.68932 17.984139 -515.58649 0 Loop time of 0.108692 on 1 procs for 27 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.564382502 -515.586494692 -515.586494692 Force two-norm initial, final = 0.797856 0.169187 Force max component initial, final = 0.620065 0.125499 Final line search alpha, max atom move = 3.14908e-07 3.95208e-08 Iterations, force evaluations = 27 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092769 | 0.092769 | 0.092769 | 0.0 | 85.35 Neigh | 0.010275 | 0.010275 | 0.010275 | 0.0 | 9.45 Comm | 0.0019341 | 0.0019341 | 0.0019341 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.05 Other | | 0.003661 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15090 -515.66584 -515.66584 -244.19436 149.78278 90.241079 -972.60696 -515.66584 0 15092 -515.66603 -515.66603 222.24248 272.54184 251.04687 143.13873 -515.66603 0 Loop time of 0.0417922 on 1 procs for 2 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 = -515.665840825 -515.666031294 -515.666031294 Force two-norm initial, final = 0.821894 0.40493 Force max component initial, final = 0.769058 0.215434 Final line search alpha, max atom move = 3.95607e-08 8.52271e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038547 | 0.038547 | 0.038547 | 0.0 | 92.23 Neigh | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 1.83 Comm | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.06 Other | | 0.001817 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15092 -515.72582 -515.72582 -22.632258 353.30688 218.40791 -639.61156 -515.72582 0 15093 -515.72582 -515.72582 -22.632258 353.30688 218.40791 -639.61156 -515.72582 0 Loop time of 0.0591681 on 1 procs for 1 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.725816544 -515.725816544 -515.725816544 Force two-norm initial, final = 0.737727 0.737727 Force max component initial, final = 0.505616 0.505616 Final line search alpha, max atom move = 1.88616e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031013 | 0.031013 | 0.031013 | 0.0 | 52.42 Neigh | 0.001122 | 0.001122 | 0.001122 | 0.0 | 1.90 Comm | 0.025121 | 0.025121 | 0.025121 | 0.0 | 42.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.04 Other | | 0.001891 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15093 -515.76219 -515.76219 -192.24103 369.51705 224.66561 -1170.9058 -515.76219 0 15095 -515.7625 -515.7625 282.90367 203.19756 186.20365 459.30979 -515.7625 0 Loop time of 0.040107 on 1 procs for 2 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 = -515.762189533 -515.762503821 -515.762503821 Force two-norm initial, final = 1.12085 0.679938 Force max component initial, final = 0.925607 0.363191 Final line search alpha, max atom move = 1.80982e-08 6.57312e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036211 | 0.036211 | 0.036211 | 0.0 | 90.28 Neigh | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 2.46 Comm | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.08 Other | | 0.00215 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15095 -515.77352 -515.77352 189.07531 134.20291 227.65956 205.36347 -515.77352 0 15100 -515.78706 -515.78706 1208.799 1762.545 718.13082 1145.7212 -515.78706 0 15114 -515.79816 -515.79816 73.478378 32.49168 192.31473 -4.3712789 -515.79816 0 Loop time of 0.091202 on 1 procs for 19 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.773520485 -515.798156965 -515.798156965 Force two-norm initial, final = 0.62614 0.2514 Force max component initial, final = 0.194695 0.151972 Final line search alpha, max atom move = 9.94415e-08 1.51123e-08 Iterations, force evaluations = 19 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047229 | 0.047229 | 0.047229 | 0.0 | 51.79 Neigh | 0.015065 | 0.015065 | 0.015065 | 0.0 | 16.52 Comm | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 1.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.04 Other | | 0.02744 | | | 30.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15114 -515.78143 -515.78143 75.218181 -136.53823 271.03075 91.162018 -515.78143 0 15115 -515.78143 -515.78143 75.218181 -136.53823 271.03075 91.162018 -515.78143 0 Loop time of 0.0151839 on 1 procs for 1 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.781430887 -515.781430887 -515.781430887 Force two-norm initial, final = 0.30688 0.30688 Force max component initial, final = 0.214146 0.214146 Final line search alpha, max atom move = 8.90676e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013529 | 0.013529 | 0.013529 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.10 Other | | 0.00122 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15115 -515.73623 -515.73623 177.52819 -376.80245 381.50658 527.88043 -515.73623 0 15122 -515.73904 -515.73904 193.80879 31.818583 365.33677 184.27101 -515.73904 0 Loop time of 0.0377879 on 1 procs for 7 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.736226851 -515.739041495 -515.739041495 Force two-norm initial, final = 0.624603 0.35209 Force max component initial, final = 0.417088 0.288648 Final line search alpha, max atom move = 5.84578e-08 1.68737e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033356 | 0.033356 | 0.033356 | 0.0 | 88.27 Neigh | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 4.01 Comm | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.002082 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15122 -515.67218 -515.67218 386.12217 -235.6208 498.88708 895.10023 -515.67218 0 15134 -515.67399 -515.67399 108.34592 126.58279 -148.57725 347.03223 -515.67399 0 Loop time of 0.0357821 on 1 procs for 12 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 = -515.672178514 -515.673993412 -515.673993412 Force two-norm initial, final = 0.847462 0.33144 Force max component initial, final = 0.707252 0.274206 Final line search alpha, max atom move = 6.9559e-08 1.90735e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026492 | 0.026492 | 0.026492 | 0.0 | 74.04 Neigh | 0.0051343 | 0.0051343 | 0.0051343 | 0.0 | 14.35 Comm | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.002892 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15134 -515.59068 -515.59068 363.70206 -172.78437 -5.4674259 1269.358 -515.59068 0 15147 -515.59445 -515.59445 31.689978 34.214239 23.018002 37.837694 -515.59445 0 Loop time of 0.0441711 on 1 procs for 13 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 = -515.590676035 -515.594445814 -515.594445814 Force two-norm initial, final = 1.06089 0.100401 Force max component initial, final = 1.00314 0.0298967 Final line search alpha, max atom move = 6.3798e-07 1.90735e-08 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02877 | 0.02877 | 0.02877 | 0.0 | 65.13 Neigh | 0.010588 | 0.010588 | 0.010588 | 0.0 | 23.97 Comm | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.003088 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15147 -515.65298 -515.65298 -239.14302 -59.823659 73.044869 -730.65027 -515.65298 0 15149 -515.65313 -515.65313 151.82476 186.77037 236.68287 32.021049 -515.65313 0 Loop time of 0.017462 on 1 procs for 2 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 = -515.65298297 -515.653133376 -515.653133376 Force two-norm initial, final = 0.600705 0.281318 Force max component initial, final = 0.577556 0.187044 Final line search alpha, max atom move = 9.63497e-08 1.80217e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014851 | 0.014851 | 0.014851 | 0.0 | 85.05 Neigh | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 4.35 Comm | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001343 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15149 -515.57317 -515.57317 403.49593 -126.15479 395.41982 941.22276 -515.57317 0 15157 -515.57384 -515.57384 314.54664 353.14248 64.355516 526.14194 -515.57384 0 Loop time of 0.048856 on 1 procs for 8 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 = -515.573166086 -515.573836989 -515.573836989 Force two-norm initial, final = 0.823679 0.507407 Force max component initial, final = 0.743841 0.415775 Final line search alpha, max atom move = 4.55218e-08 1.89269e-08 Iterations, force evaluations = 8 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039875 | 0.039875 | 0.039875 | 0.0 | 81.62 Neigh | 0.0050168 | 0.0050168 | 0.0050168 | 0.0 | 10.27 Comm | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.07 Other | | 0.002724 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15157 -515.49136 -515.49136 586.04522 55.154253 214.70713 1488.2743 -515.49136 0 15165 -515.49367 -515.49367 100.77125 -71.660361 25.845695 348.12843 -515.49367 0 Loop time of 0.042239 on 1 procs for 8 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 = -515.491356464 -515.493673215 -515.493673215 Force two-norm initial, final = 1.21395 0.31838 Force max component initial, final = 1.17626 0.275144 Final line search alpha, max atom move = 7.02311e-08 1.93236e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035538 | 0.035538 | 0.035538 | 0.0 | 84.14 Neigh | 0.0038929 | 0.0038929 | 0.0038929 | 0.0 | 9.22 Comm | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.001862 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15165 -515.41929 -515.41929 381.58702 -274.78323 153.49779 1266.0465 -515.41929 0 15180 -515.42279 -515.42279 69.295205 -8.4125268 96.153274 120.14487 -515.42279 0 Loop time of 0.074805 on 1 procs for 15 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 = -515.419289094 -515.422793563 -515.422793563 Force two-norm initial, final = 1.04868 0.138087 Force max component initial, final = 1.00097 0.094975 Final line search alpha, max atom move = 3.78767e-07 3.59734e-08 Iterations, force evaluations = 15 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06328 | 0.06328 | 0.06328 | 0.0 | 84.59 Neigh | 0.0072429 | 0.0072429 | 0.0072429 | 0.0 | 9.68 Comm | 0.001416 | 0.001416 | 0.001416 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.04 Other | | 0.002834 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15180 -515.36074 -515.36074 345.03159 -116.20872 203.29077 948.01273 -515.36074 0 15182 -515.36074 -515.36074 129.68136 -204.66723 38.455949 555.25536 -515.36074 0 Loop time of 0.0556409 on 1 procs for 2 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.360741751 -515.360744049 -515.360744049 Force two-norm initial, final = 0.80836 0.526064 Force max component initial, final = 0.749714 0.439116 Final line search alpha, max atom move = 4.34361e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052071 | 0.052071 | 0.052071 | 0.0 | 93.58 Neigh | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 2.77 Comm | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.04 Other | | 0.0014 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15182 -515.31123 -515.31123 376.55494 -266.87116 130.40588 1266.1301 -515.31123 0 15191 -515.3163 -515.3163 128.81767 96.45222 125.55249 164.4483 -515.3163 0 Loop time of 0.0677049 on 1 procs for 9 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.311231901 -515.316298598 -515.316298598 Force two-norm initial, final = 1.10401 0.24379 Force max component initial, final = 1.00141 0.13005 Final line search alpha, max atom move = 1.11292e-07 1.44735e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058532 | 0.058532 | 0.058532 | 0.0 | 86.45 Neigh | 0.0052862 | 0.0052862 | 0.0052862 | 0.0 | 7.81 Comm | 0.001195 | 0.001195 | 0.001195 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.00266 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15191 -515.28443 -515.28443 306.38344 57.457042 180.6193 681.07399 -515.28443 0 15192 -515.28443 -515.28443 306.38344 57.457042 180.6193 681.07399 -515.28443 0 Loop time of 0.034874 on 1 procs for 1 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 = -515.284431804 -515.284431804 -515.284431804 Force two-norm initial, final = 0.589538 0.589538 Force max component initial, final = 0.538803 0.538803 Final line search alpha, max atom move = 3.53997e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032094 | 0.032094 | 0.032094 | 0.0 | 92.03 Neigh | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 2.51 Comm | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Other | | 0.001362 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15192 -515.2667 -515.2667 423.99331 40.34399 210.06654 1021.5694 -515.2667 0 15193 -515.2667 -515.2667 423.99331 40.34399 210.06654 1021.5694 -515.2667 0 Loop time of 0.039237 on 1 procs for 1 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 = -515.266704623 -515.266704623 -515.266704623 Force two-norm initial, final = 0.85601 0.85601 Force max component initial, final = 0.808171 0.808171 Final line search alpha, max atom move = 1.18004e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035004 | 0.035004 | 0.035004 | 0.0 | 89.21 Neigh | 0.001219 | 0.001219 | 0.001219 | 0.0 | 3.11 Comm | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.06 Other | | 0.002278 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15193 -515.2635 -515.2635 481.22592 54.848948 211.40117 1177.4276 -515.2635 0 15195 -515.2635 -515.2635 157.1897 -138.80838 -24.471035 634.84851 -515.2635 0 Loop time of 0.047117 on 1 procs for 2 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 = -515.263497946 -515.263500824 -515.263500824 Force two-norm initial, final = 0.977154 0.56757 Force max component initial, final = 0.931472 0.502251 Final line search alpha, max atom move = 3.7976e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043023 | 0.043023 | 0.043023 | 0.0 | 91.31 Neigh | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 3.30 Comm | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Other | | 0.00181 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15195 -515.27509 -515.27509 153.12567 -92.816158 -50.555167 602.74833 -515.27509 0 15196 -515.27509 -515.27509 153.12567 -92.816158 -50.555167 602.74833 -515.27509 0 Loop time of 0.0565908 on 1 procs for 1 steps with 116 atoms 35.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.275089382 -515.275089382 -515.275089382 Force two-norm initial, final = 0.534629 0.534629 Force max component initial, final = 0.476927 0.476927 Final line search alpha, max atom move = 3.99925e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053044 | 0.053044 | 0.053044 | 0.0 | 93.73 Neigh | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 2.14 Comm | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.00168 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15196 -515.30148 -515.30148 84.320032 -26.411788 -102.18657 381.55845 -515.30148 0 15197 -515.30148 -515.30148 84.320032 -26.411788 -102.18657 381.55845 -515.30148 0 Loop time of 0.0305982 on 1 procs for 1 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 = -515.30147995 -515.30147995 -515.30147995 Force two-norm initial, final = 0.379504 0.379504 Force max component initial, final = 0.30191 0.30191 Final line search alpha, max atom move = 6.31762e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027749 | 0.027749 | 0.027749 | 0.0 | 90.69 Neigh | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 2.87 Comm | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.05 Other | | 0.001409 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15197 -515.34221 -515.34221 -42.568771 56.945169 -171.61786 -13.033623 -515.34221 0 15200 -515.34258 -515.34258 -15.0492 -210.73078 231.33905 -65.755865 -515.34258 0 15202 -515.34262 -515.34262 4.5600526 -92.071722 118.71493 -12.96305 -515.34262 0 Loop time of 0.0514832 on 1 procs for 5 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.342209122 -515.342623282 -515.342623282 Force two-norm initial, final = 0.295806 0.26862 Force max component initial, final = 0.135793 0.0939434 Final line search alpha, max atom move = 1.01516e-07 9.53674e-09 Iterations, force evaluations = 5 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04833 | 0.04833 | 0.04833 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 1.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.06 Other | | 0.002319 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15202 -515.39622 -515.39622 -161.1969 29.53461 37.945356 -551.07065 -515.39622 0 15204 -515.39648 -515.39648 270.02413 216.82101 219.37125 373.88013 -515.39648 0 Loop time of 0.0354309 on 1 procs for 2 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 = -515.396219586 -515.396481746 -515.396481746 Force two-norm initial, final = 0.566786 0.523315 Force max component initial, final = 0.436025 0.295836 Final line search alpha, max atom move = 2.40425e-08 7.11265e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031988 | 0.031988 | 0.031988 | 0.0 | 90.28 Neigh | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 2.15 Comm | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.001974 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15204 -515.45944 -515.45944 89.797618 401.85861 130.08056 -262.54632 -515.45944 0 15211 -515.4669 -515.4669 -6.5872592 -44.002172 -32.815126 57.05552 -515.4669 0 Loop time of 0.069561 on 1 procs for 7 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 = -515.459442335 -515.466896216 -515.466896216 Force two-norm initial, final = 0.65445 0.121146 Force max component initial, final = 0.317884 0.0451374 Final line search alpha, max atom move = 4.73945e-07 2.13927e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06213 | 0.06213 | 0.06213 | 0.0 | 89.32 Neigh | 0.0041215 | 0.0041215 | 0.0041215 | 0.0 | 5.93 Comm | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.04 Other | | 0.002235 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15211 -515.53916 -515.53916 -202.54918 223.58298 -149.12577 -682.10475 -515.53916 0 15218 -515.54167 -515.54167 11.997074 56.528084 -140.67068 120.13381 -515.54167 0 Loop time of 0.0355229 on 1 procs for 7 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.539164972 -515.541673412 -515.541673412 Force two-norm initial, final = 0.627212 0.171213 Force max component initial, final = 0.539538 0.111246 Final line search alpha, max atom move = 3.10178e-07 3.45062e-08 Iterations, force evaluations = 7 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030312 | 0.030312 | 0.030312 | 0.0 | 85.33 Neigh | 0.0023293 | 0.0023293 | 0.0023293 | 0.0 | 6.56 Comm | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 2.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.05 Other | | 0.001989 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15218 -515.6149 -515.6149 -197.46027 340.12162 -276.46144 -656.041 -515.6149 0 15231 -515.61801 -515.61801 42.461612 20.66829 18.433585 88.282961 -515.61801 0 Loop time of 0.0781291 on 1 procs for 13 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.614895669 -515.618014917 -515.618014917 Force two-norm initial, final = 0.662792 0.109456 Force max component initial, final = 0.518821 0.069822 Final line search alpha, max atom move = 5.47377e-07 3.8219e-08 Iterations, force evaluations = 13 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067482 | 0.067482 | 0.067482 | 0.0 | 86.37 Neigh | 0.0064838 | 0.0064838 | 0.0064838 | 0.0 | 8.30 Comm | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Other | | 0.002761 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15231 -515.68574 -515.68574 -164.91276 293.10508 -126.2505 -661.59287 -515.68574 0 15233 -515.68594 -515.68594 192.48895 221.93421 151.2063 204.32635 -515.68594 0 Loop time of 0.0458369 on 1 procs for 2 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.685738346 -515.685944081 -515.685944081 Force two-norm initial, final = 0.633635 0.367558 Force max component initial, final = 0.523088 0.175414 Final line search alpha, max atom move = 7.67185e-08 1.34575e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042243 | 0.042243 | 0.042243 | 0.0 | 92.16 Neigh | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 2.52 Comm | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.04 Other | | 0.001774 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19523 ave 19523 max 19523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19523 Ave neighs/atom = 168.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15233 -515.73812 -515.73812 24.459879 463.62775 17.570662 -407.81878 -515.73812 0 15234 -515.73812 -515.73812 24.459879 463.62775 17.570662 -407.81878 -515.73812 0 Loop time of 0.045393 on 1 procs for 1 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 = -515.738124539 -515.738124539 -515.738124539 Force two-norm initial, final = 0.630574 0.630574 Force max component initial, final = 0.366491 0.366491 Final line search alpha, max atom move = 2.60218e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042403 | 0.042403 | 0.042403 | 0.0 | 93.41 Neigh | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 1.65 Comm | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.05 Other | | 0.001637 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15234 -515.76942 -515.76942 -84.420788 663.47012 -95.965433 -820.76706 -515.76942 0 15240 -515.77786 -515.77786 593.50371 684.32338 381.82097 714.36677 -515.77786 0 Loop time of 0.040271 on 1 procs for 6 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.769423147 -515.777862454 -515.777862454 Force two-norm initial, final = 0.967978 0.860184 Force max component initial, final = 0.648804 0.564723 Final line search alpha, max atom move = 1.68875e-08 9.53674e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036149 | 0.036149 | 0.036149 | 0.0 | 89.76 Neigh | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 3.78 Comm | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.05 Other | | 0.001824 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15240 -515.78527 -515.78527 546.17073 822.01132 284.93872 531.56215 -515.78527 0 15241 -515.78527 -515.78527 546.17073 822.01132 284.93872 531.56215 -515.78527 0 Loop time of 0.0382941 on 1 procs for 1 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 = -515.785268002 -515.785268002 -515.785268002 Force two-norm initial, final = 0.832728 0.832728 Force max component initial, final = 0.649464 0.649464 Final line search alpha, max atom move = 1.4684e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035634 | 0.035634 | 0.035634 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.06 Other | | 0.002004 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15241 -515.76407 -515.76407 568.74893 851.75369 216.65709 637.83601 -515.76407 0 15242 -515.76407 -515.76407 568.74893 851.75369 216.65709 637.83601 -515.76407 0 Loop time of 0.0344841 on 1 procs for 1 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 = -515.764066734 -515.764066734 -515.764066734 Force two-norm initial, final = 0.88167 0.88167 Force max component initial, final = 0.672963 0.672963 Final line search alpha, max atom move = 1.41713e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032337 | 0.032337 | 0.032337 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Other | | 0.001606 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15242 -515.71443 -515.71443 675.68949 785.39633 185.45583 1056.2163 -515.71443 0 15243 -515.71443 -515.71443 675.68949 785.39633 185.45583 1056.2163 -515.71443 0 Loop time of 0.034487 on 1 procs for 1 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 = -515.714433328 -515.714433328 -515.714433328 Force two-norm initial, final = 1.07777 1.07777 Force max component initial, final = 0.834507 0.834507 Final line search alpha, max atom move = 5.714e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031788 | 0.031788 | 0.031788 | 0.0 | 92.17 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 2.20 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.05 Other | | 0.001389 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15243 -515.63856 -515.63856 883.29064 655.51447 199.4698 1794.8876 -515.63856 0 15252 -515.64307 -515.64307 51.105529 82.900231 93.947432 -23.531078 -515.64307 0 Loop time of 0.0810599 on 1 procs for 9 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.638559262 -515.643068126 -515.643068126 Force two-norm initial, final = 1.57282 0.128175 Force max component initial, final = 1.41812 0.0742733 Final line search alpha, max atom move = 4.55228e-07 3.38113e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055436 | 0.055436 | 0.055436 | 0.0 | 68.39 Neigh | 0.021834 | 0.021834 | 0.021834 | 0.0 | 26.94 Comm | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.05 Other | | 0.002508 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15252 -515.55066 -515.55066 336.21527 -81.36347 143.91256 946.09672 -515.55066 0 15258 -515.55366 -515.55366 246.28013 486.69093 -407.39612 659.54559 -515.55366 0 Loop time of 0.0594189 on 1 procs for 6 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.550658089 -515.553655012 -515.553655012 Force two-norm initial, final = 0.814626 0.729166 Force max component initial, final = 0.747888 0.521376 Final line search alpha, max atom move = 1.87536e-08 9.77767e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053164 | 0.053164 | 0.053164 | 0.0 | 89.47 Neigh | 0.0031381 | 0.0031381 | 0.0031381 | 0.0 | 5.28 Comm | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Other | | 0.002125 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15258 -515.45089 -515.45089 572.70366 275.77197 -341.2122 1783.5512 -515.45089 0 15261 -515.4512 -515.4512 183.27166 236.76021 210.78017 102.27458 -515.4512 0 Loop time of 0.050823 on 1 procs for 3 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 = -515.450886188 -515.451203552 -515.451203552 Force two-norm initial, final = 1.48524 0.403952 Force max component initial, final = 1.41005 0.187229 Final line search alpha, max atom move = 4.95209e-08 9.27175e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04633 | 0.04633 | 0.04633 | 0.0 | 91.16 Neigh | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 2.98 Comm | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.05 Other | | 0.002189 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15261 -515.33781 -515.33781 520.5901 -58.018891 270.87 1348.9192 -515.33781 0 15268 -515.351 -515.351 239.5793 490.82769 -1.5917454 229.50196 -515.351 0 Loop time of 0.047801 on 1 procs for 7 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 = -515.337809265 -515.350998645 -515.350998645 Force two-norm initial, final = 1.2671 0.514215 Force max component initial, final = 1.06668 0.388348 Final line search alpha, max atom move = 2.45572e-08 9.53674e-09 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042326 | 0.042326 | 0.042326 | 0.0 | 88.55 Neigh | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 4.89 Comm | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.05 Other | | 0.002226 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15268 -515.24762 -515.24762 526.95298 189.77467 30.993142 1360.0911 -515.24762 0 15269 -515.24762 -515.24762 526.95298 189.77467 30.993142 1360.0911 -515.24762 0 Loop time of 0.049273 on 1 procs for 1 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.247621846 -515.247621846 -515.247621846 Force two-norm initial, final = 1.13467 1.13467 Force max component initial, final = 1.07585 1.07585 Final line search alpha, max atom move = 8.86441e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045927 | 0.045927 | 0.045927 | 0.0 | 93.21 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 1.61 Comm | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.04 Other | | 0.00188 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15269 -515.14534 -515.14534 809.63944 -93.965073 40.93463 2481.9488 -515.14534 0 15298 -515.16896 -515.16896 442.98882 123.07657 611.56195 594.32794 -515.16896 0 Loop time of 0.129562 on 1 procs for 29 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 = -515.145344043 -515.168960571 -515.168960571 Force two-norm initial, final = 2.04495 0.685953 Force max component initial, final = 1.96325 0.484062 Final line search alpha, max atom move = 1.90839e-08 9.23781e-09 Iterations, force evaluations = 29 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08972 | 0.08972 | 0.08972 | 0.0 | 69.25 Neigh | 0.03277 | 0.03277 | 0.03277 | 0.0 | 25.29 Comm | 0.002573 | 0.002573 | 0.002573 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.04 Other | | 0.004442 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15298 -515.08856 -515.08856 694.49878 -14.446238 592.11389 1505.8287 -515.08856 0 15300 -515.08883 -515.08883 -4.8871865 106.18659 63.304373 -184.15252 -515.08883 0 15310 -515.09246 -515.09246 106.352 115.25318 83.397214 120.40562 -515.09246 0 Loop time of 0.0566289 on 1 procs for 12 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 = -515.088560257 -515.092457215 -515.092457215 Force two-norm initial, final = 1.31089 0.195106 Force max component initial, final = 1.19165 0.0952828 Final line search alpha, max atom move = 2.60252e-07 2.47976e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047466 | 0.047466 | 0.047466 | 0.0 | 83.82 Neigh | 0.0054989 | 0.0054989 | 0.0054989 | 0.0 | 9.71 Comm | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 2.09 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.02 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.00244 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15310 -515.02891 -515.02891 326.69629 50.217169 48.662134 881.20956 -515.02891 0 15324 -515.03572 -515.03572 292.46128 443.85651 235.03881 198.48854 -515.03572 0 Loop time of 0.0705681 on 1 procs for 14 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 = -515.028909249 -515.035715055 -515.035715055 Force two-norm initial, final = 0.760727 0.453034 Force max component initial, final = 0.697642 0.351492 Final line search alpha, max atom move = 5.47087e-08 1.92297e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060734 | 0.060734 | 0.060734 | 0.0 | 86.06 Neigh | 0.0062056 | 0.0062056 | 0.0062056 | 0.0 | 8.79 Comm | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Other | | 0.002382 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15324 -514.99288 -514.99288 452.44775 409.71375 192.03596 755.59354 -514.99288 0 15339 -514.99553 -514.99553 157.25555 269.4723 72.985397 129.30894 -514.99553 0 Loop time of 0.0659728 on 1 procs for 15 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 = -514.992881693 -514.995532235 -514.995532235 Force two-norm initial, final = 0.737819 0.2509 Force max component initial, final = 0.598309 0.213418 Final line search alpha, max atom move = 1.70665e-07 3.64231e-08 Iterations, force evaluations = 15 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056495 | 0.056495 | 0.056495 | 0.0 | 85.63 Neigh | 0.0059414 | 0.0059414 | 0.0059414 | 0.0 | 9.01 Comm | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.04 Other | | 0.00232 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15339 -514.9705 -514.9705 261.10292 247.65271 37.618912 498.03713 -514.9705 0 15352 -514.97169 -514.97169 50.029735 56.128691 40.206514 53.754 -514.97169 0 Loop time of 0.0306129 on 1 procs for 13 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.970502396 -514.971686505 -514.971686505 Force two-norm initial, final = 0.451251 0.0943461 Force max component initial, final = 0.394454 0.0444594 Final line search alpha, max atom move = 1.17767e-06 5.23583e-08 Iterations, force evaluations = 13 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023015 | 0.023015 | 0.023015 | 0.0 | 75.18 Neigh | 0.0043647 | 0.0043647 | 0.0043647 | 0.0 | 14.26 Comm | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.002183 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15352 -514.96363 -514.96363 106.41968 58.902305 23.602096 236.75465 -514.96363 0 15355 -514.96363 -514.96363 94.091527 49.376114 15.586901 217.31157 -514.96363 0 Loop time of 0.0249159 on 1 procs for 3 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 = -514.963629306 -514.963630499 -514.963630499 Force two-norm initial, final = 0.210022 0.194228 Force max component initial, final = 0.187545 0.172143 Final line search alpha, max atom move = 2.216e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019493 | 0.019493 | 0.019493 | 0.0 | 78.23 Neigh | 0.002526 | 0.002526 | 0.002526 | 0.0 | 10.14 Comm | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002044 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15355 -514.97209 -514.97209 106.01479 84.129596 22.453232 211.46153 -514.97209 0 15356 -514.97209 -514.97209 106.01479 84.129596 22.453232 211.46153 -514.97209 0 Loop time of 0.0172729 on 1 procs for 1 steps with 116 atoms 115.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.972089544 -514.972089544 -514.972089544 Force two-norm initial, final = 0.193272 0.193272 Force max component initial, final = 0.16751 0.16751 Final line search alpha, max atom move = 2.27729e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014488 | 0.014488 | 0.014488 | 0.0 | 83.88 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 4.63 Comm | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001445 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15356 -514.99707 -514.99707 65.670486 141.13473 48.668452 7.2082819 -514.99707 0 15357 -514.99707 -514.99707 65.670486 141.13473 48.668452 7.2082819 -514.99707 0 Loop time of 0.016839 on 1 procs for 1 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.997071801 -514.997071801 -514.997071801 Force two-norm initial, final = 0.139781 0.139781 Force max component initial, final = 0.1118 0.1118 Final line search alpha, max atom move = 3.41206e-07 3.8147e-08 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014849 | 0.014849 | 0.014849 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001497 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15357 -515.03813 -515.03813 -37.189582 202.50797 82.413021 -396.48973 -515.03813 0 15363 -515.03922 -515.03922 0.51620628 74.637626 -72.036659 -1.0523481 -515.03922 0 Loop time of 0.022321 on 1 procs for 6 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.038127929 -515.039216335 -515.039216335 Force two-norm initial, final = 0.40064 0.105496 Force max component initial, final = 0.314081 0.0591187 Final line search alpha, max atom move = 1.07169e-06 6.33567e-08 Iterations, force evaluations = 6 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018998 | 0.018998 | 0.018998 | 0.0 | 85.11 Neigh | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 3.43 Comm | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001882 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15363 -515.09648 -515.09648 -169.52023 142.67404 -43.528076 -607.70666 -515.09648 0 15382 -515.09869 -515.09869 57.216899 30.486151 121.38302 19.781528 -515.09869 0 Loop time of 0.0427358 on 1 procs for 19 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.096480033 -515.098691731 -515.098691731 Force two-norm initial, final = 0.535902 0.10774 Force max component initial, final = 0.481363 0.0961313 Final line search alpha, max atom move = 7.10702e-07 6.83207e-08 Iterations, force evaluations = 19 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031231 | 0.031231 | 0.031231 | 0.0 | 73.08 Neigh | 0.0064254 | 0.0064254 | 0.0064254 | 0.0 | 15.04 Comm | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 3.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.10 Other | | 0.00342 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15382 -515.17146 -515.17146 -161.24762 150.26706 134.98889 -768.9988 -515.17146 0 15384 -515.17168 -515.17168 157.79785 175.11642 171.52469 126.75244 -515.17168 0 Loop time of 0.0214739 on 1 procs for 2 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.171457419 -515.171684089 -515.171684089 Force two-norm initial, final = 0.662867 0.300417 Force max component initial, final = 0.60898 0.138643 Final line search alpha, max atom move = 1.19455e-07 1.65616e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018203 | 0.018203 | 0.018203 | 0.0 | 84.77 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 3.59 Comm | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001842 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15384 -515.25155 -515.25155 -79.673636 353.74311 167.51606 -760.28007 -515.25155 0 15393 -515.25868 -515.25868 32.200016 29.937709 -34.442325 101.10466 -515.25868 0 Loop time of 0.0286009 on 1 procs for 9 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.251553414 -515.258677612 -515.258677612 Force two-norm initial, final = 0.808818 0.181406 Force max component initial, final = 0.601963 0.0800625 Final line search alpha, max atom move = 2.38233e-07 1.90735e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021262 | 0.021262 | 0.021262 | 0.0 | 74.34 Neigh | 0.0042751 | 0.0042751 | 0.0042751 | 0.0 | 14.95 Comm | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.06 Other | | 0.002064 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15393 -515.34671 -515.34671 -231.4112 267.73182 -61.778936 -900.1865 -515.34671 0 15395 -515.34717 -515.34717 248.44496 287.23606 216.24363 241.85518 -515.34717 0 Loop time of 0.0222011 on 1 procs for 2 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.346708025 -515.347173824 -515.347173824 Force two-norm initial, final = 0.818397 0.482283 Force max component initial, final = 0.712595 0.22729 Final line search alpha, max atom move = 3.2313e-08 7.34442e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018704 | 0.018704 | 0.018704 | 0.0 | 84.25 Neigh | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 4.20 Comm | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001893 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15395 -515.43105 -515.43105 -33.253691 487.23107 173.39007 -760.38221 -515.43105 0 15400 -515.44669 -515.44669 -262.26488 -34.906955 -533.69901 -218.18867 -515.44669 0 15407 -515.45196 -515.45196 214.70711 82.082765 277.37044 284.66813 -515.45196 0 Loop time of 0.038053 on 1 procs for 12 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.431053442 -515.451961634 -515.451961634 Force two-norm initial, final = 0.930101 0.387088 Force max component initial, final = 0.601756 0.225288 Final line search alpha, max atom move = 4.41299e-08 9.94193e-09 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029502 | 0.029502 | 0.029502 | 0.0 | 77.53 Neigh | 0.003978 | 0.003978 | 0.003978 | 0.0 | 10.45 Comm | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 3.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.11 Other | | 0.003239 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15407 -515.54502 -515.54502 -133.59778 241.72112 216.6099 -859.12436 -515.54502 0 15409 -515.54517 -515.54517 152.28944 145.32616 136.68947 174.85268 -515.54517 0 Loop time of 0.0248358 on 1 procs for 2 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 = -515.54502401 -515.545165435 -515.545165435 Force two-norm initial, final = 0.76946 0.32929 Force max component initial, final = 0.679569 0.138336 Final line search alpha, max atom move = 6.51264e-08 9.0093e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021007 | 0.021007 | 0.021007 | 0.0 | 84.58 Neigh | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 3.03 Comm | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.002296 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15409 -515.62505 -515.62505 -175.78181 232.61382 88.969799 -848.92906 -515.62505 0 15424 -515.64428 -515.64428 438.10795 463.86031 588.84792 261.61562 -515.64428 0 Loop time of 0.0372591 on 1 procs for 15 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.62504662 -515.644279442 -515.644279442 Force two-norm initial, final = 0.838362 0.678654 Force max component initial, final = 0.671391 0.465496 Final line search alpha, max atom move = 2.1757e-08 1.01278e-08 Iterations, force evaluations = 15 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026883 | 0.026883 | 0.026883 | 0.0 | 72.15 Neigh | 0.0064487 | 0.0064487 | 0.0064487 | 0.0 | 17.31 Comm | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.08 Other | | 0.002627 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15424 -515.72143 -515.72143 135.8733 543.33565 577.8468 -713.56255 -515.72143 0 15431 -515.72754 -515.72754 270.86076 322.22617 200.43552 289.92059 -515.72754 0 Loop time of 0.029635 on 1 procs for 7 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.721425731 -515.727542591 -515.727542591 Force two-norm initial, final = 0.864228 0.501876 Force max component initial, final = 0.563953 0.254592 Final line search alpha, max atom move = 2.54349e-08 6.47552e-09 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022332 | 0.022332 | 0.022332 | 0.0 | 75.36 Neigh | 0.0039358 | 0.0039358 | 0.0039358 | 0.0 | 13.28 Comm | 0.001008 | 0.001008 | 0.001008 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.002338 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15431 -515.78253 -515.78253 48.482347 339.11071 232.72745 -426.39112 -515.78253 0 15442 -515.78814 -515.78814 94.152537 121.12584 149.38006 11.951701 -515.78814 0 Loop time of 0.0261149 on 1 procs for 11 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 = -515.782525932 -515.788140694 -515.788140694 Force two-norm initial, final = 0.583318 0.249814 Force max component initial, final = 0.336934 0.118028 Final line search alpha, max atom move = 1.69603e-07 2.00178e-08 Iterations, force evaluations = 11 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020848 | 0.020848 | 0.020848 | 0.0 | 79.83 Neigh | 0.0023463 | 0.0023463 | 0.0023463 | 0.0 | 8.98 Comm | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002034 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15442 -515.81561 -515.81561 -39.555211 41.905166 222.75386 -383.32466 -515.81561 0 15444 -515.81568 -515.81568 68.782358 19.978132 7.3186058 179.05034 -515.81568 0 Loop time of 0.0186169 on 1 procs for 2 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.815614351 -515.815680734 -515.815680734 Force two-norm initial, final = 0.407555 0.249277 Force max component initial, final = 0.30287 0.14149 Final line search alpha, max atom move = 1.34649e-07 1.90515e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015648 | 0.015648 | 0.015648 | 0.0 | 84.05 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 4.28 Comm | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001561 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15444 -515.81216 -515.81216 26.153206 -167.9821 110.84568 135.59603 -515.81216 0 15449 -515.81393 -515.81393 254.79172 186.919 45.07221 532.38395 -515.81393 0 Loop time of 0.0225019 on 1 procs for 5 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.812157195 -515.813930448 -515.813930448 Force two-norm initial, final = 0.282038 0.478505 Force max component initial, final = 0.132717 0.42061 Final line search alpha, max atom move = 4.39687e-08 1.84937e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01911 | 0.01911 | 0.01911 | 0.0 | 84.93 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 3.35 Comm | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.001952 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15449 -515.78076 -515.78076 312.20644 -82.522484 176.28436 842.85743 -515.78076 0 15459 -515.78137 -515.78137 295.75874 14.703802 195.15512 677.41728 -515.78137 0 Loop time of 0.0408821 on 1 procs for 10 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.780762093 -515.781366303 -515.781366303 Force two-norm initial, final = 0.704622 0.573596 Force max component initial, final = 0.665814 0.535097 Final line search alpha, max atom move = 3.56449e-08 1.90735e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02977 | 0.02977 | 0.02977 | 0.0 | 72.82 Neigh | 0.0063076 | 0.0063076 | 0.0063076 | 0.0 | 15.43 Comm | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.10 Other | | 0.003322 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15459 -515.72262 -515.72262 448.34495 -300.9751 350.31487 1295.6951 -515.72262 0 15471 -515.72567 -515.72567 86.627169 96.162648 82.021521 81.697338 -515.72567 0 Loop time of 0.0303299 on 1 procs for 12 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 = -515.722618143 -515.725674104 -515.725674104 Force two-norm initial, final = 1.11389 0.164278 Force max component initial, final = 1.02354 0.0760026 Final line search alpha, max atom move = 2.43627e-07 1.85163e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02151 | 0.02151 | 0.02151 | 0.0 | 70.92 Neigh | 0.005564 | 0.005564 | 0.005564 | 0.0 | 18.34 Comm | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.002149 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15471 -515.64969 -515.64969 312.0809 -234.40792 251.27593 919.37469 -515.64969 0 15478 -515.65238 -515.65238 5.256097 -22.155979 69.503636 -31.579366 -515.65238 0 Loop time of 0.0240159 on 1 procs for 7 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 = -515.649690875 -515.652381725 -515.652381725 Force two-norm initial, final = 0.830505 0.12477 Force max component initial, final = 0.726436 0.0549264 Final line search alpha, max atom move = 7.10044e-07 3.90001e-08 Iterations, force evaluations = 7 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018237 | 0.018237 | 0.018237 | 0.0 | 75.94 Neigh | 0.0030959 | 0.0030959 | 0.0030959 | 0.0 | 12.89 Comm | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.001822 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15478 -515.71232 -515.71232 -271.13337 -117.83129 100.06535 -795.63416 -515.71232 0 15480 -515.71255 -515.71255 192.66855 210.15953 285.71123 82.134896 -515.71255 0 Loop time of 0.0169692 on 1 procs for 2 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 = -515.712321112 -515.712554662 -515.712554662 Force two-norm initial, final = 0.680806 0.368129 Force max component initial, final = 0.628801 0.225735 Final line search alpha, max atom move = 7.74164e-08 1.74756e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01438 | 0.01438 | 0.01438 | 0.0 | 84.74 Neigh | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 4.53 Comm | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.11 Other | | 0.001311 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15480 -515.63853 -515.63853 428.69266 -115.2723 476.27637 925.0739 -515.63853 0 15482 -515.63854 -515.63854 262.18417 -195.50538 311.17223 670.88567 -515.63854 0 Loop time of 0.020215 on 1 procs for 2 steps with 116 atoms 118.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.638529618 -515.638536585 -515.638536585 Force two-norm initial, final = 0.833277 0.612812 Force max component initial, final = 0.730906 0.530084 Final line search alpha, max atom move = 1.7991e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016498 | 0.016498 | 0.016498 | 0.0 | 81.61 Neigh | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 7.75 Comm | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.07 Other | | 0.001509 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15482 -515.55922 -515.55922 538.32894 -493.92821 508.88596 1600.0291 -515.55922 0 15491 -515.56273 -515.56273 365.20709 99.950582 349.32602 646.34467 -515.56273 0 Loop time of 0.025749 on 1 procs for 9 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 = -515.559217 -515.56273415 -515.56273415 Force two-norm initial, final = 1.40823 0.603627 Force max component initial, final = 1.26431 0.510643 Final line search alpha, max atom move = 3.70349e-08 1.89117e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019857 | 0.019857 | 0.019857 | 0.0 | 77.12 Neigh | 0.0031328 | 0.0031328 | 0.0031328 | 0.0 | 12.17 Comm | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.09 Other | | 0.001883 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15491 -515.49094 -515.49094 658.46561 -92.942213 525.0099 1543.3292 -515.49094 0 15495 -515.4913 -515.4913 313.90092 275.39406 136.85677 529.45192 -515.4913 0 Loop time of 0.023145 on 1 procs for 4 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.490942837 -515.491300856 -515.491300856 Force two-norm initial, final = 1.30367 0.516142 Force max component initial, final = 1.21973 0.418379 Final line search alpha, max atom move = 2.32089e-08 9.71011e-09 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019072 | 0.019072 | 0.019072 | 0.0 | 82.40 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 6.77 Comm | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001798 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15495 -515.42777 -515.42777 612.59338 162.98241 299.5461 1375.2516 -515.42777 0 15500 -515.43296 -515.43296 -530.6668 -474.2201 -523.76663 -594.01366 -515.43296 0 15504 -515.43508 -515.43508 610.43507 261.12531 843.58515 726.59475 -515.43508 0 Loop time of 0.03336 on 1 procs for 9 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 = -515.427771156 -515.435075735 -515.435075735 Force two-norm initial, final = 1.17591 0.911804 Force max component initial, final = 1.08711 0.667054 Final line search alpha, max atom move = 1.47552e-08 9.84252e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024883 | 0.024883 | 0.024883 | 0.0 | 74.59 Neigh | 0.0046668 | 0.0046668 | 0.0046668 | 0.0 | 13.99 Comm | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 3.49 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.07 Other | | 0.002605 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15504 -515.38786 -515.38786 864.3056 204.57601 965.20022 1423.1406 -515.38786 0 15510 -515.38793 -515.38793 226.57719 -178.52848 307.93889 550.32118 -515.38793 0 Loop time of 0.034971 on 1 procs for 6 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.387861993 -515.387933999 -515.387933999 Force two-norm initial, final = 1.39176 0.575505 Force max component initial, final = 1.12507 0.435121 Final line search alpha, max atom move = 2.19174e-08 9.53674e-09 Iterations, force evaluations = 6 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02545 | 0.02545 | 0.02545 | 0.0 | 72.77 Neigh | 0.0055764 | 0.0055764 | 0.0055764 | 0.0 | 15.95 Comm | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.07 Other | | 0.002683 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15510 -515.35432 -515.35432 421.11051 -220.18197 394.22799 1089.2855 -515.35432 0 15511 -515.35432 -515.35432 421.11051 -220.18197 394.22799 1089.2855 -515.35432 0 Loop time of 0.018748 on 1 procs for 1 steps with 116 atoms 106.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.354321622 -515.354321622 -515.354321622 Force two-norm initial, final = 0.998972 0.998972 Force max component initial, final = 0.861449 0.861449 Final line search alpha, max atom move = 1.10706e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015869 | 0.015869 | 0.015869 | 0.0 | 84.65 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 4.17 Comm | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.10 Other | | 0.001514 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15511 -515.33527 -515.33527 548.72472 -240.37638 439.85582 1446.6947 -515.33527 0 15514 -515.33544 -515.33544 123.90321 350.80182 210.76456 -189.85676 -515.33544 0 Loop time of 0.0235262 on 1 procs for 3 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.335271085 -515.335443141 -515.335443141 Force two-norm initial, final = 1.28135 0.542302 Force max component initial, final = 1.1441 0.277598 Final line search alpha, max atom move = 3.65792e-08 1.01543e-08 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019943 | 0.019943 | 0.019943 | 0.0 | 84.77 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 3.21 Comm | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.12 Other | | 0.002081 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15514 -515.33161 -515.33161 185.33556 365.49552 213.1538 -22.642647 -515.33161 0 15527 -515.34054 -515.34054 248.60336 304.43548 352.1129 89.261686 -515.34054 0 Loop time of 0.03386 on 1 procs for 13 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.331606124 -515.340535702 -515.340535702 Force two-norm initial, final = 0.535925 0.414427 Force max component initial, final = 0.289119 0.278566 Final line search alpha, max atom move = 6.39461e-08 1.78132e-08 Iterations, force evaluations = 13 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026251 | 0.026251 | 0.026251 | 0.0 | 77.53 Neigh | 0.0038981 | 0.0038981 | 0.0038981 | 0.0 | 11.51 Comm | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.11 Other | | 0.002531 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15527 -515.35129 -515.35129 252.01507 352.48936 317.9332 85.622659 -515.35129 0 15528 -515.35129 -515.35129 252.01507 352.48936 317.9332 85.622659 -515.35129 0 Loop time of 0.022805 on 1 procs for 1 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.351291358 -515.351291358 -515.351291358 Force two-norm initial, final = 0.410417 0.410417 Force max component initial, final = 0.27885 0.27885 Final line search alpha, max atom move = 6.84006e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019866 | 0.019866 | 0.019866 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.002275 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15528 -515.376 -515.376 189.68011 419.18038 249.49614 -99.636192 -515.376 0 15529 -515.376 -515.376 189.68011 419.18038 249.49614 -99.636192 -515.376 0 Loop time of 0.0169799 on 1 procs for 1 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 = -515.375997011 -515.375997011 -515.375997011 Force two-norm initial, final = 0.413171 0.413171 Force max component initial, final = 0.331608 0.331608 Final line search alpha, max atom move = 5.75181e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014941 | 0.014941 | 0.014941 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000494 | 0.000494 | 0.000494 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.11 Other | | 0.001527 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15529 -515.41406 -515.41406 65.351226 497.54762 152.57959 -454.07353 -515.41406 0 15535 -515.41539 -515.41539 96.05999 -59.375201 493.89364 -146.33847 -515.41539 0 Loop time of 0.031116 on 1 procs for 6 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 = -515.414062837 -515.415386539 -515.415386539 Force two-norm initial, final = 0.575425 0.41787 Force max component initial, final = 0.393603 0.390765 Final line search alpha, max atom move = 4.88106e-08 1.90735e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023974 | 0.023974 | 0.023974 | 0.0 | 77.05 Neigh | 0.0035412 | 0.0035412 | 0.0035412 | 0.0 | 11.38 Comm | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002563 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 6 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15535 -515.46665 -515.46665 -76.676175 52.983034 371.31579 -654.32735 -515.46665 0 15537 -515.46674 -515.46674 86.942169 45.559419 98.040205 117.22688 -515.46674 0 Loop time of 0.0199442 on 1 procs for 2 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 = -515.466645808 -515.466739352 -515.466739352 Force two-norm initial, final = 0.617574 0.202603 Force max component initial, final = 0.517604 0.0927488 Final line search alpha, max atom move = 1.76706e-07 1.63893e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016468 | 0.016468 | 0.016468 | 0.0 | 82.57 Neigh | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 5.48 Comm | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.00175 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15537 -515.52649 -515.52649 -97.692041 221.37489 -33.43913 -481.01189 -515.52649 0 15539 -515.52674 -515.52674 197.21201 87.367479 132.04939 372.21917 -515.52674 0 Loop time of 0.0184882 on 1 procs for 2 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.526487375 -515.526742014 -515.526742014 Force two-norm initial, final = 0.534514 0.458349 Force max component initial, final = 0.380466 0.294447 Final line search alpha, max atom move = 4.91098e-08 1.44602e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015684 | 0.015684 | 0.015684 | 0.0 | 84.83 Neigh | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 4.31 Comm | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.8215e-06 | 8.8215e-06 | 8.8215e-06 | 0.0 | 0.05 Other | | 0.001448 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15539 -515.5897 -515.5897 16.392966 319.16674 -4.1019656 -265.88588 -515.5897 0 15555 -515.60028 -515.60028 31.176634 20.549664 21.440313 51.539925 -515.60028 0 Loop time of 0.0366261 on 1 procs for 16 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 = -515.589696663 -515.60027846 -515.60027846 Force two-norm initial, final = 0.606839 0.0710553 Force max component initial, final = 0.252407 0.0407596 Final line search alpha, max atom move = 1.97452e-06 8.04806e-08 Iterations, force evaluations = 16 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027173 | 0.027173 | 0.027173 | 0.0 | 74.19 Neigh | 0.005502 | 0.005502 | 0.005502 | 0.0 | 15.02 Comm | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.09 Other | | 0.002666 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15555 -515.66737 -515.66737 -155.93106 318.36142 -143.68134 -642.47325 -515.66737 0 15557 -515.66779 -515.66779 166.13145 216.41658 122.44391 159.53385 -515.66779 0 Loop time of 0.0182571 on 1 procs for 2 steps with 116 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.667372249 -515.667789031 -515.667789031 Force two-norm initial, final = 0.611902 0.307742 Force max component initial, final = 0.507992 0.171062 Final line search alpha, max atom move = 8.3188e-08 1.42303e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015285 | 0.015285 | 0.015285 | 0.0 | 83.72 Neigh | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 5.50 Comm | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001421 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15557 -515.72466 -515.72466 1.7142888 499.97862 -35.422356 -459.4134 -515.72466 0 15563 -515.72993 -515.72993 19.882366 99.488399 -0.20139632 -39.639905 -515.72993 0 Loop time of 0.028393 on 1 procs for 6 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 = -515.724657814 -515.729926652 -515.729926652 Force two-norm initial, final = 0.646669 0.181737 Force max component initial, final = 0.395249 0.078625 Final line search alpha, max atom move = 2.69885e-07 2.12197e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022034 | 0.022034 | 0.022034 | 0.0 | 77.60 Neigh | 0.0027061 | 0.0027061 | 0.0027061 | 0.0 | 9.53 Comm | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002756 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15563 -515.77355 -515.77355 -101.152 393.35288 -155.17303 -541.63584 -515.77355 0 15564 -515.77355 -515.77355 -101.152 393.35288 -155.17303 -541.63584 -515.77355 0 Loop time of 0.017931 on 1 procs for 1 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 = -515.773551417 -515.773551417 -515.773551417 Force two-norm initial, final = 0.578443 0.578443 Force max component initial, final = 0.428128 0.428128 Final line search alpha, max atom move = 2.22754e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015218 | 0.015218 | 0.015218 | 0.0 | 84.87 Neigh | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 4.54 Comm | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001346 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15564 -515.7939 -515.7939 -161.12336 633.41794 -289.88197 -826.90605 -515.7939 0 15566 -515.79398 -515.79398 198.93682 245.44787 112.52216 238.84044 -515.79398 0 Loop time of 0.023231 on 1 procs for 2 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.793904727 -515.793980503 -515.793980503 Force two-norm initial, final = 0.887276 0.372904 Force max component initial, final = 0.653616 0.193916 Final line search alpha, max atom move = 6.92159e-08 1.34221e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019361 | 0.019361 | 0.019361 | 0.0 | 83.34 Neigh | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 5.00 Comm | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.15 Other | | 0.001979 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15566 -515.78767 -515.78767 198.77227 395.88474 -2.2790577 202.71111 -515.78767 0 15567 -515.78767 -515.78767 198.77227 395.88474 -2.2790577 202.71111 -515.78767 0 Loop time of 0.0370021 on 1 procs for 1 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.787665724 -515.787665724 -515.787665724 Force two-norm initial, final = 0.422505 0.422505 Force max component initial, final = 0.312855 0.312855 Final line search alpha, max atom move = 6.09659e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025163 | 0.025163 | 0.025163 | 0.0 | 68.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.04 Other | | 0.01127 | | | 30.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15567 -515.75314 -515.75314 268.35913 441.40543 -88.187906 451.85988 -515.75314 0 15568 -515.75314 -515.75314 268.35913 441.40543 -88.187906 451.85988 -515.75314 0 Loop time of 0.0455749 on 1 procs for 1 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.75313658 -515.75313658 -515.75313658 Force two-norm initial, final = 0.542471 0.542471 Force max component initial, final = 0.357091 0.357091 Final line search alpha, max atom move = 2.67068e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031502 | 0.031502 | 0.031502 | 0.0 | 69.12 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 2.32 Comm | 0.011233 | 0.011233 | 0.011233 | 0.0 | 24.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.04 Other | | 0.001763 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15568 -515.69104 -515.69104 421.02926 396.31796 -136.59215 1003.362 -515.69104 0 15569 -515.69104 -515.69104 421.02926 396.31796 -136.59215 1003.362 -515.69104 0 Loop time of 0.0333929 on 1 procs for 1 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 = -515.691042226 -515.691042226 -515.691042226 Force two-norm initial, final = 0.895445 0.895445 Force max component initial, final = 0.792925 0.792925 Final line search alpha, max atom move = 1.20273e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030729 | 0.030729 | 0.030729 | 0.0 | 92.02 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 2.34 Comm | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Other | | 0.001354 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15569 -515.60388 -515.60388 669.29879 287.31392 -142.58016 1863.1626 -515.60388 0 15572 -515.60431 -515.60431 266.27855 369.58279 408.37862 20.874256 -515.60431 0 Loop time of 0.021431 on 1 procs for 3 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.603876786 -515.604307108 -515.604307108 Force two-norm initial, final = 1.56409 0.627026 Force max component initial, final = 1.4724 0.322913 Final line search alpha, max atom move = 1.92183e-08 6.20583e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017577 | 0.017577 | 0.017577 | 0.0 | 82.02 Neigh | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 7.33 Comm | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.001612 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15572 -515.49653 -515.49653 598.41052 204.46639 438.11608 1152.6491 -515.49653 0 15573 -515.49653 -515.49653 598.41052 204.46639 438.11608 1152.6491 -515.49653 0 Loop time of 0.0204239 on 1 procs for 1 steps with 116 atoms 117.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.49653357 -515.49653357 -515.49653357 Force two-norm initial, final = 1.24972 1.24972 Force max component initial, final = 0.911123 0.911123 Final line search alpha, max atom move = 5.23351e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017364 | 0.017364 | 0.017364 | 0.0 | 85.02 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 3.74 Comm | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001662 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15573 -515.37198 -515.37198 986.58873 -34.422543 489.85168 2504.3371 -515.37198 0 15585 -515.40866 -515.40866 119.71561 161.80644 80.648537 116.69185 -515.40866 0 Loop time of 0.0348442 on 1 procs for 12 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.371979857 -515.408663304 -515.408663304 Force two-norm initial, final = 2.31887 0.215524 Force max component initial, final = 1.97958 0.128016 Final line search alpha, max atom move = 2.13298e-07 2.73056e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024078 | 0.024078 | 0.024078 | 0.0 | 69.10 Neigh | 0.0064521 | 0.0064521 | 0.0064521 | 0.0 | 18.52 Comm | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 5.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Other | | 0.002458 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15585 -515.29679 -515.29679 441.43526 -119.49943 115.46202 1328.3432 -515.29679 0 15595 -515.30463 -515.30463 569.23587 220.72829 442.77744 1044.2019 -515.30463 0 Loop time of 0.0397751 on 1 procs for 10 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 = -515.296789193 -515.304631619 -515.304631619 Force two-norm initial, final = 1.14851 0.922314 Force max component initial, final = 1.05069 0.825854 Final line search alpha, max atom move = 1.15477e-08 9.53674e-09 Iterations, force evaluations = 10 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028798 | 0.028798 | 0.028798 | 0.0 | 72.40 Neigh | 0.0063238 | 0.0063238 | 0.0063238 | 0.0 | 15.90 Comm | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.003257 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15595 -515.19638 -515.19638 860.101 -82.711571 458.57053 2204.444 -515.19638 0 15600 -515.2019 -515.2019 -460.73631 -298.38336 -408.00883 -675.81673 -515.2019 0 15607 -515.20394 -515.20394 122.92345 106.59485 110.6443 151.5312 -515.20394 0 Loop time of 0.033061 on 1 procs for 12 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.196382222 -515.203943061 -515.203943061 Force two-norm initial, final = 1.83051 0.23031 Force max component initial, final = 1.7437 0.119844 Final line search alpha, max atom move = 1.49258e-07 1.78877e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02396 | 0.02396 | 0.02396 | 0.0 | 72.47 Neigh | 0.00543 | 0.00543 | 0.00543 | 0.0 | 16.42 Comm | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 3.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.09 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.10 Other | | 0.002416 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15607 -515.10483 -515.10483 397.8068 -132.62724 107.63796 1218.4097 -515.10483 0 15631 -515.11716 -515.11716 32.438968 89.101343 -53.076844 61.292406 -515.11716 0 Loop time of 0.046674 on 1 procs for 24 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.10482705 -515.117156132 -515.117156132 Force two-norm initial, final = 1.0596 0.121533 Force max component initial, final = 0.964256 0.0705501 Final line search alpha, max atom move = 5.8622e-07 4.13579e-08 Iterations, force evaluations = 24 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032499 | 0.032499 | 0.032499 | 0.0 | 69.63 Neigh | 0.0090873 | 0.0090873 | 0.0090873 | 0.0 | 19.47 Comm | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.09 Other | | 0.003381 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15631 -515.03709 -515.03709 289.47561 -16.065088 -73.50982 958.00174 -515.03709 0 15642 -515.0395 -515.0395 149.05489 244.12475 3.3688855 199.67104 -515.0395 0 Loop time of 0.0360429 on 1 procs for 11 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 = -515.037090742 -515.039499321 -515.039499321 Force two-norm initial, final = 0.794799 0.263941 Force max component initial, final = 0.758481 0.19333 Final line search alpha, max atom move = 9.86575e-08 1.90735e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025398 | 0.025398 | 0.025398 | 0.0 | 70.47 Neigh | 0.0066264 | 0.0066264 | 0.0066264 | 0.0 | 18.38 Comm | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002678 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15642 -514.97554 -514.97554 377.31899 203.04665 -26.251992 955.16233 -514.97554 0 15671 -514.98298 -514.98298 25.445985 -16.506187 -6.3610292 99.20517 -514.98298 0 Loop time of 0.080056 on 1 procs for 29 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 = -514.975542185 -514.982978107 -514.982978107 Force two-norm initial, final = 0.816786 0.126561 Force max component initial, final = 0.756346 0.0785634 Final line search alpha, max atom move = 8.10366e-07 6.36651e-08 Iterations, force evaluations = 29 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04545 | 0.04545 | 0.04545 | 0.0 | 56.77 Neigh | 0.008837 | 0.008837 | 0.008837 | 0.0 | 11.04 Comm | 0.013351 | 0.013351 | 0.013351 | 0.0 | 16.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.05 Other | | 0.01238 | | | 15.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15671 -514.9403 -514.9403 194.52317 -31.354468 -36.506125 651.43009 -514.9403 0 15680 -514.94155 -514.94155 324.0686 281.49125 220.4151 470.29947 -514.94155 0 Loop time of 0.0519359 on 1 procs for 9 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.940301952 -514.941552898 -514.941552898 Force two-norm initial, final = 0.546583 0.470003 Force max component initial, final = 0.516044 0.372511 Final line search alpha, max atom move = 2.91726e-08 1.08671e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040673 | 0.040673 | 0.040673 | 0.0 | 78.31 Neigh | 0.0078709 | 0.0078709 | 0.0078709 | 0.0 | 15.16 Comm | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.002292 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15680 -514.91646 -514.91646 435.20961 273.38154 196.59204 835.65527 -514.91646 0 15699 -514.91646 -514.91646 433.73786 272.17511 195.47962 833.55885 -514.91646 0 Loop time of 0.0551829 on 1 procs for 19 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.916464527 -514.916464951 -514.916464951 Force two-norm initial, final = 0.721815 0.719816 Force max component initial, final = 0.661962 0.660302 Final line search alpha, max atom move = 0.00757229 0.005 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031142 | 0.031142 | 0.031142 | 0.0 | 56.43 Neigh | 0.017955 | 0.017955 | 0.017955 | 0.0 | 32.54 Comm | 0.002413 | 0.002413 | 0.002413 | 0.0 | 4.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.08 Other | | 0.003629 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15699 -514.9086 -514.9086 487.71119 279.28872 181.89721 1001.9476 -514.9086 0 15700 -514.90862 -514.90862 -8.1376505 -113.86136 -175.22801 264.67641 -514.90862 0 15701 -514.90862 -514.90862 -8.1376505 -113.86136 -175.22801 264.67641 -514.90862 0 Loop time of 0.026417 on 1 procs for 2 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 = -514.90859774 -514.908616717 -514.908616717 Force two-norm initial, final = 0.84733 0.299846 Force max component initial, final = 0.793691 0.209682 Final line search alpha, max atom move = 9.09639e-08 1.90735e-08 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02159 | 0.02159 | 0.02159 | 0.0 | 81.73 Neigh | 0.001579 | 0.001579 | 0.001579 | 0.0 | 5.98 Comm | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 3.12 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.05 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.12 Other | | 0.002381 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15701 -514.91818 -514.91818 -9.701606 -83.605508 -175.43857 229.93926 -514.91818 0 15702 -514.91818 -514.91818 -9.701606 -83.605508 -175.43857 229.93926 -514.91818 0 Loop time of 0.0199809 on 1 procs for 1 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 = -514.918175136 -514.918175136 -514.918175136 Force two-norm initial, final = 0.263659 0.263659 Force max component initial, final = 0.182198 0.182198 Final line search alpha, max atom move = 1.04686e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016512 | 0.016512 | 0.016512 | 0.0 | 82.64 Neigh | 0.001215 | 0.001215 | 0.001215 | 0.0 | 6.08 Comm | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.08 Other | | 0.00163 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15702 -514.94501 -514.94501 -74.897695 -41.169308 -165.75026 -17.773519 -514.94501 0 15704 -514.94501 -514.94501 36.536772 56.389812 0.51554827 52.704956 -514.94501 0 Loop time of 0.019213 on 1 procs for 2 steps with 116 atoms 104.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.945007978 -514.945011892 -514.945011892 Force two-norm initial, final = 0.146317 0.0812858 Force max component initial, final = 0.131336 0.0446795 Final line search alpha, max atom move = 1.00578e-06 4.49376e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016181 | 0.016181 | 0.016181 | 0.0 | 84.22 Neigh | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 4.02 Comm | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.09 Other | | 0.001666 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15704 -514.98836 -514.98836 -96.822719 96.95693 15.607235 -403.03232 -514.98836 0 15709 -514.98881 -514.98881 256.27418 184.34249 381.75799 202.72206 -514.98881 0 Loop time of 0.0561891 on 1 procs for 5 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.988355352 -514.988811495 -514.988811495 Force two-norm initial, final = 0.352309 0.374794 Force max component initial, final = 0.319332 0.302437 Final line search alpha, max atom move = 7.40691e-08 2.24012e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0518 | 0.0518 | 0.0518 | 0.0 | 92.19 Neigh | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 2.72 Comm | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.06 Other | | 0.002061 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15709 -515.04801 -515.04801 55.952159 227.91538 395.07428 -455.13318 -515.04801 0 15717 -515.04947 -515.04947 65.079586 121.6713 111.2375 -37.67004 -515.04947 0 Loop time of 0.0779691 on 1 procs for 8 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.048013347 -515.04946958 -515.04946958 Force two-norm initial, final = 0.549532 0.154317 Force max component initial, final = 0.36053 0.096374 Final line search alpha, max atom move = 3.71418e-07 3.57951e-08 Iterations, force evaluations = 8 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058628 | 0.058628 | 0.058628 | 0.0 | 75.19 Neigh | 0.015918 | 0.015918 | 0.015918 | 0.0 | 20.42 Comm | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.04 Other | | 0.002273 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15717 -515.12325 -515.12325 -178.44551 213.91715 118.81169 -868.06536 -515.12325 0 15724 -515.12603 -515.12603 71.908324 260.15693 -70.695333 26.263371 -515.12603 0 Loop time of 0.0525129 on 1 procs for 7 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 = -515.123254883 -515.126031227 -515.126031227 Force two-norm initial, final = 0.752916 0.243918 Force max component initial, final = 0.687577 0.20602 Final line search alpha, max atom move = 1.38355e-07 2.85038e-08 Iterations, force evaluations = 7 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038684 | 0.038684 | 0.038684 | 0.0 | 73.67 Neigh | 0.01046 | 0.01046 | 0.01046 | 0.0 | 19.92 Comm | 0.00104 | 0.00104 | 0.00104 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.06 Other | | 0.002299 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15724 -515.21127 -515.21127 -188.84854 441.87334 -74.98724 -933.43171 -515.21127 0 15726 -515.2116 -515.2116 200.17958 256.6016 149.81505 194.12208 -515.2116 0 Loop time of 0.0381401 on 1 procs for 2 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 = -515.211271443 -515.211599834 -515.211599834 Force two-norm initial, final = 0.859499 0.38127 Force max component initial, final = 0.739172 0.203116 Final line search alpha, max atom move = 7.22422e-08 1.46736e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035108 | 0.035108 | 0.035108 | 0.0 | 92.05 Neigh | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 2.59 Comm | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.04 Other | | 0.001481 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15726 -515.2979 -515.2979 -66.126633 475.98836 134.42499 -808.79325 -515.2979 0 15746 -515.31612 -515.31612 136.39329 368.71469 -78.463052 118.92824 -515.31612 0 Loop time of 0.0778711 on 1 procs for 20 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 = -515.297897068 -515.316122107 -515.316122107 Force two-norm initial, final = 0.903954 0.327631 Force max component initial, final = 0.640325 0.291784 Final line search alpha, max atom move = 6.53685e-08 1.90735e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07208 | 0.07208 | 0.07208 | 0.0 | 92.56 Neigh | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 1.95 Comm | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.06 Other | | 0.003108 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15746 -515.41326 -515.41326 -183.02726 597.15832 -110.01969 -1036.2204 -515.41326 0 15748 -515.41358 -515.41358 212.21769 253.72167 135.44174 247.48966 -515.41358 0 Loop time of 0.0337551 on 1 procs for 2 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 = -515.413261708 -515.413579713 -515.413579713 Force two-norm initial, final = 0.996329 0.423145 Force max component initial, final = 0.820029 0.200689 Final line search alpha, max atom move = 6.8297e-08 1.37065e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031132 | 0.031132 | 0.031132 | 0.0 | 92.23 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 2.32 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Other | | 0.001324 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15748 -515.50253 -515.50253 -123.1699 398.35712 99.447236 -867.31406 -515.50253 0 15754 -515.51495 -515.51495 70.362372 380.04144 -143.49655 -25.457767 -515.51495 0 Loop time of 0.0557661 on 1 procs for 6 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.502526389 -515.514948724 -515.514948724 Force two-norm initial, final = 0.948374 0.40745 Force max component initial, final = 0.686203 0.300594 Final line search alpha, max atom move = 4.49822e-08 1.35214e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035607 | 0.035607 | 0.035607 | 0.0 | 63.85 Neigh | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 2.09 Comm | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Other | | 0.01824 | | | 32.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15754 -515.60147 -515.60147 -287.76145 453.73256 -174.50947 -1142.5074 -515.60147 0 15756 -515.60175 -515.60175 333.56905 388.21141 269.30648 343.18924 -515.60175 0 Loop time of 0.0421801 on 1 procs for 2 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 = -515.60147288 -515.601745574 -515.601745574 Force two-norm initial, final = 1.07454 0.63664 Force max component initial, final = 0.903686 0.306894 Final line search alpha, max atom move = 2.24588e-08 6.89247e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038614 | 0.038614 | 0.038614 | 0.0 | 91.54 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 1.79 Comm | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.06 Other | | 0.002014 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15756 -515.67221 -515.67221 20.803713 398.41502 267.03206 -603.03595 -515.67221 0 15780 -515.70938 -515.70938 471.64324 353.7473 613.37186 447.81055 -515.70938 0 Loop time of 0.099334 on 1 procs for 24 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 = -515.67220748 -515.709375035 -515.709375035 Force two-norm initial, final = 0.881647 0.777448 Force max component initial, final = 0.47681 0.484718 Final line search alpha, max atom move = 1.96748e-08 9.53674e-09 Iterations, force evaluations = 24 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067961 | 0.067961 | 0.067961 | 0.0 | 68.42 Neigh | 0.025531 | 0.025531 | 0.025531 | 0.0 | 25.70 Comm | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0545e-05 | 5.0545e-05 | 5.0545e-05 | 0.0 | 0.05 Other | | 0.004056 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15780 -515.78001 -515.78001 203.25563 361.28757 667.78332 -419.30399 -515.78001 0 15788 -515.78715 -515.78715 137.06252 101.70896 97.932661 211.54593 -515.78715 0 Loop time of 0.0920269 on 1 procs for 8 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 = -515.780010339 -515.787150244 -515.787150244 Force two-norm initial, final = 0.831971 0.299506 Force max component initial, final = 0.52757 0.167173 Final line search alpha, max atom move = 1.14095e-07 1.90735e-08 Iterations, force evaluations = 8 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082127 | 0.082127 | 0.082127 | 0.0 | 89.24 Neigh | 0.0034971 | 0.0034971 | 0.0034971 | 0.0 | 3.80 Comm | 0.0016735 | 0.0016735 | 0.0016735 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.06 Other | | 0.004675 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15788 -515.82988 -515.82988 -41.436493 9.6973771 197.00271 -331.00956 -515.82988 0 15800 -515.83371 -515.83371 50.490014 83.793875 110.35636 -42.680195 -515.83371 0 15801 -515.83371 -515.83371 50.490014 83.793875 110.35636 -42.680195 -515.83371 0 Loop time of 0.107238 on 1 procs for 13 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.82988191 -515.833713786 -515.833713786 Force two-norm initial, final = 0.348986 0.175628 Force max component initial, final = 0.261507 0.0871737 Final line search alpha, max atom move = 2.3894e-07 2.08293e-08 Iterations, force evaluations = 13 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082927 | 0.082927 | 0.082927 | 0.0 | 77.33 Neigh | 0.0071089 | 0.0071089 | 0.0071089 | 0.0 | 6.63 Comm | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 1.49 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Other | | 0.01555 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15801 -515.844 -515.844 -34.315265 -124.62647 238.48594 -216.80527 -515.844 0 15809 -515.8457 -515.8457 21.50115 110.02155 10.368051 -55.886147 -515.8457 0 Loop time of 0.080049 on 1 procs for 8 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 = -515.843998601 -515.845704564 -515.845704564 Force two-norm initial, final = 0.303228 0.202957 Force max component initial, final = 0.188398 0.0869199 Final line search alpha, max atom move = 1.65765e-07 1.44083e-08 Iterations, force evaluations = 8 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04282 | 0.04282 | 0.04282 | 0.0 | 53.49 Neigh | 0.0046749 | 0.0046749 | 0.0046749 | 0.0 | 5.84 Comm | 0.016988 | 0.016988 | 0.016988 | 0.0 | 21.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.04 Other | | 0.01553 | | | 19.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15809 -515.82481 -515.82481 33.468449 -190.29332 161.64107 129.05759 -515.82481 0 15811 -515.82482 -515.82482 21.073889 -169.00498 132.5017 99.724951 -515.82482 0 Loop time of 0.0579519 on 1 procs for 2 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 = -515.824809583 -515.824816067 -515.824816067 Force two-norm initial, final = 0.273907 0.246282 Force max component initial, final = 0.150321 0.133507 Final line search alpha, max atom move = 1.42865e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038854 | 0.038854 | 0.038854 | 0.0 | 67.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.01829 | | | 31.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15811 -515.77642 -515.77642 130.29507 -524.30708 308.23778 606.9545 -515.77642 0 15818 -515.77818 -515.77818 235.1655 96.205722 -48.242808 657.53359 -515.77818 0 Loop time of 0.078248 on 1 procs for 7 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.776419521 -515.77818139 -515.77818139 Force two-norm initial, final = 0.708477 0.537681 Force max component initial, final = 0.479462 0.519399 Final line search alpha, max atom move = 3.67223e-08 1.90735e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068903 | 0.068903 | 0.068903 | 0.0 | 88.06 Neigh | 0.004575 | 0.004575 | 0.004575 | 0.0 | 5.85 Comm | 0.001333 | 0.001333 | 0.001333 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.05 Other | | 0.003401 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15818 -515.71037 -515.71037 424.7582 -269.70286 145.16728 1398.8102 -515.71037 0 15829 -515.71295 -515.71295 915.15537 764.70537 1216.943 763.81775 -515.71295 0 Loop time of 0.0854261 on 1 procs for 11 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.71037383 -515.7129453 -515.7129453 Force two-norm initial, final = 1.15016 1.28801 Force max component initial, final = 1.10495 0.961359 Final line search alpha, max atom move = 4.10685e-09 3.94816e-09 Iterations, force evaluations = 11 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047996 | 0.047996 | 0.047996 | 0.0 | 56.18 Neigh | 0.0042026 | 0.0042026 | 0.0042026 | 0.0 | 4.92 Comm | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.05 Other | | 0.03183 | | | 37.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15829 -515.7741 -515.7741 639.54382 673.11 1230.2158 15.305648 -515.7741 0 15830 -515.7741 -515.7741 639.54382 673.11 1230.2158 15.305648 -515.7741 0 Loop time of 0.0389271 on 1 procs for 1 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 = -515.774098857 -515.774098857 -515.774098857 Force two-norm initial, final = 1.12622 1.12622 Force max component initial, final = 0.971548 0.971548 Final line search alpha, max atom move = 9.81603e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036102 | 0.036102 | 0.036102 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.06 Other | | 0.002146 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15830 -515.70549 -515.70549 860.29242 330.85958 1460.7727 789.24502 -515.70549 0 15831 -515.70549 -515.70549 860.29242 330.85958 1460.7727 789.24502 -515.70549 0 Loop time of 0.058429 on 1 procs for 1 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 = -515.705492549 -515.705492549 -515.705492549 Force two-norm initial, final = 1.33929 1.33929 Force max component initial, final = 1.15363 1.15363 Final line search alpha, max atom move = 4.13337e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055027 | 0.055027 | 0.055027 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.05 Other | | 0.002593 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15831 -515.63017 -515.63017 1137.6598 38.059205 1706.4657 1668.4545 -515.63017 0 15839 -515.6327 -515.6327 40.518667 -54.96312 173.56906 2.9500624 -515.6327 0 Loop time of 0.0635171 on 1 procs for 8 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 = -515.630172536 -515.632701186 -515.632701186 Force two-norm initial, final = 1.90067 0.212647 Force max component initial, final = 1.34766 0.137103 Final line search alpha, max atom move = 1.39118e-07 1.90735e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056682 | 0.056682 | 0.056682 | 0.0 | 89.24 Neigh | 0.0023561 | 0.0023561 | 0.0023561 | 0.0 | 3.71 Comm | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.05 Other | | 0.003285 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15839 -515.5632 -515.5632 346.37285 -233.86035 398.90268 874.0762 -515.5632 0 15848 -515.56579 -515.56579 105.70527 141.43433 91.144337 84.537131 -515.56579 0 Loop time of 0.0870941 on 1 procs for 9 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 = -515.563199042 -515.565788096 -515.565788096 Force two-norm initial, final = 0.803163 0.203715 Force max component initial, final = 0.690762 0.111816 Final line search alpha, max atom move = 1.75676e-07 1.96434e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078146 | 0.078146 | 0.078146 | 0.0 | 89.73 Neigh | 0.0044625 | 0.0044625 | 0.0044625 | 0.0 | 5.12 Comm | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.003151 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15848 -515.50762 -515.50762 406.02607 53.975956 280.06932 884.03293 -515.50762 0 15849 -515.50762 -515.50762 406.02607 53.975956 280.06932 884.03293 -515.50762 0 Loop time of 0.0544429 on 1 procs for 1 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 = -515.507619698 -515.507619698 -515.507619698 Force two-norm initial, final = 0.747546 0.747546 Force max component initial, final = 0.698781 0.698781 Final line search alpha, max atom move = 1.36477e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049974 | 0.049974 | 0.049974 | 0.0 | 91.79 Neigh | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 2.21 Comm | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Other | | 0.002423 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15849 -515.46017 -515.46017 667.77344 -6.7051549 432.6553 1577.3702 -515.46017 0 15865 -515.46396 -515.46396 303.80011 276.66639 -150.19909 784.93304 -515.46396 0 Loop time of 0.110521 on 1 procs for 16 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.460174342 -515.463955513 -515.463955513 Force two-norm initial, final = 1.32103 0.681288 Force max component initial, final = 1.24683 0.620471 Final line search alpha, max atom move = 1.53702e-08 9.53674e-09 Iterations, force evaluations = 16 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086867 | 0.086867 | 0.086867 | 0.0 | 78.60 Neigh | 0.0054553 | 0.0054553 | 0.0054553 | 0.0 | 4.94 Comm | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.05 Other | | 0.01646 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15865 -515.43197 -515.43197 496.16053 232.774 -53.513904 1309.2215 -515.43197 0 15873 -515.43515 -515.43515 566.03165 30.919101 960.32535 706.85049 -515.43515 0 Loop time of 0.0815489 on 1 procs for 8 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 = -515.431971554 -515.435145648 -515.435145648 Force two-norm initial, final = 1.06379 0.952415 Force max component initial, final = 1.03515 0.759683 Final line search alpha, max atom move = 1.25536e-08 9.53674e-09 Iterations, force evaluations = 8 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073054 | 0.073054 | 0.073054 | 0.0 | 89.58 Neigh | 0.003372 | 0.003372 | 0.003372 | 0.0 | 4.13 Comm | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.06 Other | | 0.003696 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15873 -515.41799 -515.41799 696.84829 12.020811 1008.4724 1070.0516 -515.41799 0 15875 -515.418 -515.418 606.07743 -43.442525 904.27652 957.39828 -515.418 0 Loop time of 0.050523 on 1 procs for 2 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.417992728 -515.418004012 -515.418004012 Force two-norm initial, final = 1.1693 1.04928 Force max component initial, final = 0.846093 0.757037 Final line search alpha, max atom move = 6.29873e-09 4.76837e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045455 | 0.045455 | 0.045455 | 0.0 | 89.97 Neigh | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 3.80 Comm | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.05 Other | | 0.002243 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15875 -515.4142 -515.4142 678.95557 -25.437266 908.82033 1153.4836 -515.4142 0 15877 -515.4142 -515.4142 466.01603 -149.33437 675.07608 872.30638 -515.4142 0 Loop time of 0.040834 on 1 procs for 2 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 = -515.414201706 -515.414204504 -515.414204504 Force two-norm initial, final = 1.16809 0.889044 Force max component initial, final = 0.91211 0.689807 Final line search alpha, max atom move = 1.38252e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036018 | 0.036018 | 0.036018 | 0.0 | 88.21 Neigh | 0.0020158 | 0.0020158 | 0.0020158 | 0.0 | 4.94 Comm | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Other | | 0.001973 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15877 -515.424 -515.424 478.3908 -96.082748 636.35042 894.90472 -515.424 0 15878 -515.424 -515.424 478.3908 -96.082748 636.35042 894.90472 -515.424 0 Loop time of 0.0405629 on 1 procs for 1 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.424000608 -515.424000608 -515.424000608 Force two-norm initial, final = 0.880318 0.880318 Force max component initial, final = 0.707726 0.707726 Final line search alpha, max atom move = 1.34752e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020615 | 0.020615 | 0.020615 | 0.0 | 50.82 Neigh | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 2.95 Comm | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.07 Other | | 0.01796 | | | 44.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15878 -515.44717 -515.44717 424.4864 -24.991252 554.30735 744.14311 -515.44717 0 15879 -515.44717 -515.44717 424.4864 -24.991252 554.30735 744.14311 -515.44717 0 Loop time of 0.0491149 on 1 procs for 1 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 = -515.447166572 -515.447166572 -515.447166572 Force two-norm initial, final = 0.750022 0.750022 Force max component initial, final = 0.588498 0.588498 Final line search alpha, max atom move = 1.62052e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032711 | 0.032711 | 0.032711 | 0.0 | 66.60 Neigh | 0.013465 | 0.013465 | 0.013465 | 0.0 | 27.42 Comm | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.05 Other | | 0.002179 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15879 -515.4829 -515.4829 304.86818 51.068023 433.50279 430.03372 -515.4829 0 15880 -515.4829 -515.4829 304.86818 51.068023 433.50279 430.03372 -515.4829 0 Loop time of 0.051878 on 1 procs for 1 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.482898908 -515.482898908 -515.482898908 Force two-norm initial, final = 0.544126 0.544126 Force max component initial, final = 0.342831 0.342831 Final line search alpha, max atom move = 2.78176e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047841 | 0.047841 | 0.047841 | 0.0 | 92.22 Neigh | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 2.25 Comm | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.002113 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15880 -515.52938 -515.52938 136.40454 144.55601 283.62387 -18.966243 -515.52938 0 15882 -515.52938 -515.52938 120.78815 127.74617 260.83521 -26.216922 -515.52938 0 Loop time of 0.0390871 on 1 procs for 2 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 = -515.529376877 -515.529382511 -515.529382511 Force two-norm initial, final = 0.461731 0.45013 Force max component initial, final = 0.224301 0.206279 Final line search alpha, max atom move = 4.62322e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036253 | 0.036253 | 0.036253 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.06 Other | | 0.002147 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15882 -515.58318 -515.58318 -63.811052 271.17565 95.712169 -558.32098 -515.58318 0 15890 -515.59314 -515.59314 123.79192 150.62733 151.37524 69.373198 -515.59314 0 Loop time of 0.0719819 on 1 procs for 8 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 = -515.583177164 -515.593144886 -515.593144886 Force two-norm initial, final = 0.738628 0.230877 Force max component initial, final = 0.441546 0.119686 Final line search alpha, max atom move = 1.68934e-07 2.02191e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064899 | 0.064899 | 0.064899 | 0.0 | 90.16 Neigh | 0.0033164 | 0.0033164 | 0.0033164 | 0.0 | 4.61 Comm | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.04 Other | | 0.002661 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15890 -515.65493 -515.65493 -62.134673 399.91705 -42.720371 -543.6007 -515.65493 0 15899 -515.65851 -515.65851 73.86336 33.807997 28.24712 159.53496 -515.65851 0 Loop time of 0.0815051 on 1 procs for 9 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.654930373 -515.658513551 -515.658513551 Force two-norm initial, final = 0.592362 0.165312 Force max component initial, final = 0.429797 0.126152 Final line search alpha, max atom move = 2.81754e-07 3.5544e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039616 | 0.039616 | 0.039616 | 0.0 | 48.61 Neigh | 0.021113 | 0.021113 | 0.021113 | 0.0 | 25.90 Comm | 0.017812 | 0.017812 | 0.017812 | 0.0 | 21.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.05 Other | | 0.002925 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15899 -515.71918 -515.71918 -92.143016 346.59675 -171.67755 -451.34825 -515.71918 0 15900 -515.71935 -515.71935 127.45163 123.49651 83.460148 175.39823 -515.71935 0 15901 -515.71935 -515.71935 127.45163 123.49651 83.460148 175.39823 -515.71935 0 Loop time of 0.0493891 on 1 procs for 2 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.719182166 -515.719354917 -515.719354917 Force two-norm initial, final = 0.50539 0.260457 Force max component initial, final = 0.356796 0.138666 Final line search alpha, max atom move = 1.14104e-07 1.58223e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033257 | 0.033257 | 0.033257 | 0.0 | 67.34 Neigh | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 2.53 Comm | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 1.37 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.09 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.05 Other | | 0.01414 | | | 28.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15901 -515.76819 -515.76819 2.6172885 444.15607 -97.913179 -338.39102 -515.76819 0 15907 -515.77275 -515.77275 14.983044 64.459613 38.988884 -58.499364 -515.77275 0 Loop time of 0.0704899 on 1 procs for 6 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.768193273 -515.772747795 -515.772747795 Force two-norm initial, final = 0.544785 0.184077 Force max component initial, final = 0.351065 0.0568346 Final line search alpha, max atom move = 3.36231e-07 1.91095e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03972 | 0.03972 | 0.03972 | 0.0 | 56.35 Neigh | 0.010907 | 0.010907 | 0.010907 | 0.0 | 15.47 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 23.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.04 Other | | 0.003409 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15907 -515.80553 -515.80553 -56.323226 397.86384 -134.71504 -432.11847 -515.80553 0 15909 -515.80553 -515.80553 79.186778 62.676935 30.758194 144.12521 -515.80553 0 Loop time of 0.0579312 on 1 procs for 2 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 = -515.805526276 -515.805529656 -515.805529656 Force two-norm initial, final = 0.508882 0.219925 Force max component initial, final = 0.341514 0.11392 Final line search alpha, max atom move = 1.89619e-07 2.16014e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053621 | 0.053621 | 0.053621 | 0.0 | 92.56 Neigh | 0.001199 | 0.001199 | 0.001199 | 0.0 | 2.07 Comm | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.06 Other | | 0.002308 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15909 -515.81345 -515.81345 67.032807 333.01518 -123.99137 -7.9253894 -515.81345 0 15910 -515.81345 -515.81345 67.032807 333.01518 -123.99137 -7.9253894 -515.81345 0 Loop time of 0.0557868 on 1 procs for 1 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.813446606 -515.813446606 -515.813446606 Force two-norm initial, final = 0.340944 0.340944 Force max component initial, final = 0.263168 0.263168 Final line search alpha, max atom move = 7.24763e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052902 | 0.052902 | 0.052902 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.05 Other | | 0.002183 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15910 -515.79325 -515.79325 115.79778 503.74819 -258.61713 102.26227 -515.79325 0 15911 -515.79325 -515.79325 115.79778 503.74819 -258.61713 102.26227 -515.79325 0 Loop time of 0.0343039 on 1 procs for 1 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 = -515.793251477 -515.793251477 -515.793251477 Force two-norm initial, final = 0.492317 0.492317 Force max component initial, final = 0.398092 0.398092 Final line search alpha, max atom move = 4.79123e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01763 | 0.01763 | 0.01763 | 0.0 | 51.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.01611 | | | 46.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15911 -515.74392 -515.74392 237.04956 566.97974 -363.39016 507.55911 -515.74392 0 15912 -515.74392 -515.74392 237.04956 566.97974 -363.39016 507.55911 -515.74392 0 Loop time of 0.0537009 on 1 procs for 1 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 = -515.743918297 -515.743918297 -515.743918297 Force two-norm initial, final = 0.708108 0.708108 Force max component initial, final = 0.448061 0.448061 Final line search alpha, max atom move = 2.12845e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049396 | 0.049396 | 0.049396 | 0.0 | 91.98 Neigh | 0.001168 | 0.001168 | 0.001168 | 0.0 | 2.18 Comm | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.002331 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15912 -515.66643 -515.66643 446.64768 540.34521 -428.30614 1227.904 -515.66643 0 15913 -515.66643 -515.66643 446.64768 540.34521 -428.30614 1227.904 -515.66643 0 Loop time of 0.0307999 on 1 procs for 1 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 = -515.666431369 -515.666431369 -515.666431369 Force two-norm initial, final = 1.18993 1.18993 Force max component initial, final = 0.970363 0.970363 Final line search alpha, max atom move = 4.91401e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018569 | 0.018569 | 0.018569 | 0.0 | 60.29 Neigh | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 3.28 Comm | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.07 Other | | 0.01051 | | | 34.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15913 -515.56355 -515.56355 748.72618 442.0265 -453.00421 2257.1563 -515.56355 0 15923 -515.57789 -515.57789 382.15292 234.09186 268.94988 643.41701 -515.57789 0 Loop time of 0.0966928 on 1 procs for 10 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 = -515.563545334 -515.577886613 -515.577886613 Force two-norm initial, final = 1.98568 0.585511 Force max component initial, final = 1.78374 0.508339 Final line search alpha, max atom move = 1.87606e-08 9.53674e-09 Iterations, force evaluations = 10 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056938 | 0.056938 | 0.056938 | 0.0 | 58.89 Neigh | 0.0086141 | 0.0086141 | 0.0086141 | 0.0 | 8.91 Comm | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.03 Other | | 0.02968 | | | 30.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 15 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15923 -515.46801 -515.46801 722.64365 87.338021 279.95071 1800.6422 -515.46801 0 15929 -515.47277 -515.47277 1.8928462 58.201752 -2.0475245 -50.475689 -515.47277 0 Loop time of 0.06182 on 1 procs for 6 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.468009237 -515.472769837 -515.472769837 Force two-norm initial, final = 1.48846 0.161081 Force max component initial, final = 1.42341 0.0506806 Final line search alpha, max atom move = 4.14294e-07 2.09967e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054416 | 0.054416 | 0.054416 | 0.0 | 88.02 Neigh | 0.0035317 | 0.0035317 | 0.0035317 | 0.0 | 5.71 Comm | 0.001071 | 0.001071 | 0.001071 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.002769 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15929 -515.35797 -515.35797 349.17489 -159.28695 21.030537 1185.7811 -515.35797 0 15942 -515.36546 -515.36546 71.183902 193.83887 87.975111 -68.262272 -515.36546 0 Loop time of 0.0879781 on 1 procs for 13 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.357968948 -515.365458668 -515.365458668 Force two-norm initial, final = 1.00981 0.208498 Force max component initial, final = 0.937835 0.153379 Final line search alpha, max atom move = 2.487e-07 3.81452e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046358 | 0.046358 | 0.046358 | 0.0 | 52.69 Neigh | 0.020714 | 0.020714 | 0.020714 | 0.0 | 23.54 Comm | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.05 Other | | 0.01949 | | | 22.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15942 -515.24986 -515.24986 391.81929 -93.843537 102.58067 1166.7207 -515.24986 0 15949 -515.25578 -515.25578 349.8571 631.08442 15.255867 403.23102 -515.25578 0 Loop time of 0.0913029 on 1 procs for 7 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.24985799 -515.255778925 -515.255778925 Force two-norm initial, final = 1.02439 0.625635 Force max component initial, final = 0.923006 0.499467 Final line search alpha, max atom move = 1.90938e-08 9.53674e-09 Iterations, force evaluations = 7 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081253 | 0.081253 | 0.081253 | 0.0 | 88.99 Neigh | 0.0034642 | 0.0034642 | 0.0034642 | 0.0 | 3.79 Comm | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.06 Other | | 0.004795 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15949 -515.14547 -515.14547 642.55163 333.8384 18.613064 1575.2034 -515.14547 0 15961 -515.15501 -515.15501 55.356733 110.45452 -16.9851 72.600784 -515.15501 0 Loop time of 0.0848072 on 1 procs for 12 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 = -515.14546777 -515.15500966 -515.15500966 Force two-norm initial, final = 1.32073 0.209585 Force max component initial, final = 1.24631 0.0874302 Final line search alpha, max atom move = 1.97948e-07 1.73067e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073841 | 0.073841 | 0.073841 | 0.0 | 87.07 Neigh | 0.0060318 | 0.0060318 | 0.0060318 | 0.0 | 7.11 Comm | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.05 Other | | 0.003436 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15961 -515.05343 -515.05343 337.30557 -116.60786 -24.849354 1153.3739 -515.05343 0 15988 -515.06808 -515.06808 -15.776611 -48.00391 -55.3906 56.064676 -515.06808 0 Loop time of 0.102828 on 1 procs for 27 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 = -515.053432363 -515.068080027 -515.068080027 Force two-norm initial, final = 1.02372 0.0929369 Force max component initial, final = 0.912966 0.0443808 Final line search alpha, max atom move = 1.53733e-06 6.82279e-08 Iterations, force evaluations = 27 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070135 | 0.070135 | 0.070135 | 0.0 | 68.21 Neigh | 0.025188 | 0.025188 | 0.025188 | 0.0 | 24.50 Comm | 0.0024159 | 0.0024159 | 0.0024159 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.05 Other | | 0.005038 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15988 -514.98598 -514.98598 257.05475 -132.55524 -66.607524 970.327 -514.98598 0 16000 -514.98909 -514.98909 -492.53672 -617.91546 -852.42456 -7.2701461 -514.98909 0 16018 -514.99224 -514.99224 54.980126 31.415251 93.433125 40.092001 -514.99224 0 Loop time of 0.0697379 on 1 procs for 30 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 = -514.985979784 -514.992238052 -514.992238052 Force two-norm initial, final = 0.820308 0.101941 Force max component initial, final = 0.768384 0.0740109 Final line search alpha, max atom move = 8.42623e-07 6.23632e-08 Iterations, force evaluations = 30 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045187 | 0.045187 | 0.045187 | 0.0 | 64.80 Neigh | 0.016679 | 0.016679 | 0.016679 | 0.0 | 23.92 Comm | 0.0027449 | 0.0027449 | 0.0027449 | 0.0 | 3.94 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.07 Other | | 0.005054 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16018 -514.92923 -514.92923 299.08012 22.313391 82.882128 792.04485 -514.92923 0 16032 -514.93156 -514.93156 153.72885 -84.681632 15.560347 530.30783 -514.93156 0 Loop time of 0.0959339 on 1 procs for 14 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 = -514.929232978 -514.931560858 -514.931560858 Force two-norm initial, final = 0.659811 0.438309 Force max component initial, final = 0.627373 0.420104 Final line search alpha, max atom move = 4.58123e-08 1.92459e-08 Iterations, force evaluations = 14 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079368 | 0.079368 | 0.079368 | 0.0 | 82.73 Neigh | 0.01064 | 0.01064 | 0.01064 | 0.0 | 11.09 Comm | 0.0019107 | 0.0019107 | 0.0019107 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.05 Other | | 0.00397 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16032 -514.88777 -514.88777 342.86181 -76.450845 9.0645248 1095.9718 -514.88777 0 16074 -514.89359 -514.89359 92.799545 161.23016 55.776148 61.392326 -514.89359 0 Loop time of 0.15482 on 1 procs for 42 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 = -514.887767865 -514.893590041 -514.893590041 Force two-norm initial, final = 0.879011 0.149456 Force max component initial, final = 0.86828 0.127787 Final line search alpha, max atom move = 2.98519e-07 3.8147e-08 Iterations, force evaluations = 42 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11808 | 0.11808 | 0.11808 | 0.0 | 76.27 Neigh | 0.011094 | 0.011094 | 0.011094 | 0.0 | 7.17 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 12.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.05 Other | | 0.006958 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16074 -514.86949 -514.86949 213.76999 171.26703 51.660172 418.38276 -514.86949 0 16075 -514.86949 -514.86949 213.76999 171.26703 51.660172 418.38276 -514.86949 0 Loop time of 0.0322011 on 1 procs for 1 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.86949332 -514.86949332 -514.86949332 Force two-norm initial, final = 0.369497 0.369497 Force max component initial, final = 0.331571 0.331571 Final line search alpha, max atom move = 5.75246e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028707 | 0.028707 | 0.028707 | 0.0 | 89.15 Neigh | 0.001236 | 0.001236 | 0.001236 | 0.0 | 3.84 Comm | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.05 Other | | 0.001637 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16075 -514.86238 -514.86238 266.8259 185.46417 44.313551 570.69999 -514.86238 0 16076 -514.86238 -514.86238 266.8259 185.46417 44.313551 570.69999 -514.86238 0 Loop time of 0.052551 on 1 procs for 1 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 = -514.862379163 -514.862379163 -514.862379163 Force two-norm initial, final = 0.48834 0.48834 Force max component initial, final = 0.452283 0.452283 Final line search alpha, max atom move = 4.21716e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048138 | 0.048138 | 0.048138 | 0.0 | 91.60 Neigh | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 2.35 Comm | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.00237 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16076 -514.87252 -514.87252 248.87186 207.68206 32.509623 506.4239 -514.87252 0 16077 -514.87252 -514.87252 248.87186 207.68206 32.509623 506.4239 -514.87252 0 Loop time of 0.0365701 on 1 procs for 1 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 = -514.872524834 -514.872524834 -514.872524834 Force two-norm initial, final = 0.441591 0.441591 Force max component initial, final = 0.401344 0.401344 Final line search alpha, max atom move = 4.7524e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016822 | 0.016822 | 0.016822 | 0.0 | 46.00 Neigh | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 3.17 Comm | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.04 Other | | 0.01795 | | | 49.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16077 -514.89963 -514.89963 156.24501 230.00801 18.293749 220.43325 -514.89963 0 16080 -514.89964 -514.89964 114.06987 180.59349 -8.6748304 170.29094 -514.89964 0 Loop time of 0.0655961 on 1 procs for 3 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.899634525 -514.899638405 -514.899638405 Force two-norm initial, final = 0.257015 0.202083 Force max component initial, final = 0.182283 0.143123 Final line search alpha, max atom move = 2.66532e-07 3.8147e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043608 | 0.043608 | 0.043608 | 0.0 | 66.48 Neigh | 0.0026181 | 0.0026181 | 0.0026181 | 0.0 | 3.99 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 25.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.05 Other | | 0.002689 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16080 -514.94277 -514.94277 -52.816172 191.55877 -23.073644 -326.93364 -514.94277 0 16082 -514.94282 -514.94282 81.178212 49.234984 47.408053 146.8916 -514.94282 0 Loop time of 0.0352001 on 1 procs for 2 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.942773489 -514.942820918 -514.942820918 Force two-norm initial, final = 0.342749 0.207006 Force max component initial, final = 0.259103 0.116425 Final line search alpha, max atom move = 2.06969e-07 2.40963e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031794 | 0.031794 | 0.031794 | 0.0 | 90.32 Neigh | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 3.34 Comm | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Other | | 0.001624 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16082 -515.00015 -515.00015 -150.92194 52.722138 34.763783 -540.25175 -515.00015 0 16095 -515.00514 -515.00514 63.369322 47.987896 58.351697 83.768372 -515.00514 0 Loop time of 0.089165 on 1 procs for 13 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.000148905 -515.005144171 -515.005144171 Force two-norm initial, final = 0.551533 0.132034 Force max component initial, final = 0.428129 0.066379 Final line search alpha, max atom move = 5.74685e-07 3.8147e-08 Iterations, force evaluations = 13 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061426 | 0.061426 | 0.061426 | 0.0 | 68.89 Neigh | 0.02297 | 0.02297 | 0.02297 | 0.0 | 25.76 Comm | 0.001476 | 0.001476 | 0.001476 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.04 Other | | 0.003256 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16095 -515.07993 -515.07993 -209.81436 112.92625 49.375904 -791.74525 -515.07993 0 16098 -515.08017 -515.08017 69.11646 70.92252 61.727427 74.699433 -515.08017 0 Loop time of 0.0460019 on 1 procs for 3 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 = -515.079928525 -515.080165926 -515.080165926 Force two-norm initial, final = 0.668296 0.228996 Force max component initial, final = 0.627245 0.0672551 Final line search alpha, max atom move = 1.61129e-07 1.08368e-08 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03989 | 0.03989 | 0.03989 | 0.0 | 86.71 Neigh | 0.0023909 | 0.0023909 | 0.0023909 | 0.0 | 5.20 Comm | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.002692 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16098 -515.16154 -515.16154 -205.66001 211.36056 53.31327 -881.65385 -515.16154 0 16100 -515.16191 -515.16191 -508.46428 -847.00762 -722.70889 44.32366 -515.16191 0 16108 -515.1701 -515.1701 239.16277 195.29195 465.08956 57.106805 -515.1701 0 Loop time of 0.08232 on 1 procs for 10 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.161542529 -515.170103692 -515.170103692 Force two-norm initial, final = 0.846096 0.449952 Force max component initial, final = 0.698358 0.368307 Final line search alpha, max atom move = 5.17869e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06063 | 0.06063 | 0.06063 | 0.0 | 73.65 Neigh | 0.0047786 | 0.0047786 | 0.0047786 | 0.0 | 5.80 Comm | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 1.56 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.05 Other | | 0.01556 | | | 18.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16108 -515.26034 -515.26034 -39.826752 422.33419 457.35978 -999.17422 -515.26034 0 16117 -515.27282 -515.27282 224.74043 222.59717 240.24983 211.37428 -515.27282 0 Loop time of 0.059742 on 1 procs for 9 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.260342495 -515.272823828 -515.272823828 Force two-norm initial, final = 1.00238 0.380769 Force max component initial, final = 0.791118 0.190141 Final line search alpha, max atom move = 7.92301e-08 1.50649e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05386 | 0.05386 | 0.05386 | 0.0 | 90.15 Neigh | 0.0026369 | 0.0026369 | 0.0026369 | 0.0 | 4.41 Comm | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Other | | 0.002259 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16117 -515.36695 -515.36695 -86.993375 442.72732 222.89526 -926.60271 -515.36695 0 16130 -515.38009 -515.38009 22.013238 61.63044 280.88574 -276.47647 -515.38009 0 Loop time of 0.0793231 on 1 procs for 13 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 = -515.366949039 -515.380090266 -515.380090266 Force two-norm initial, final = 0.963555 0.374777 Force max component initial, final = 0.733398 0.222282 Final line search alpha, max atom move = 5.32278e-08 1.18316e-08 Iterations, force evaluations = 13 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05922 | 0.05922 | 0.05922 | 0.0 | 74.66 Neigh | 0.0031567 | 0.0031567 | 0.0031567 | 0.0 | 3.98 Comm | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.05 Other | | 0.01566 | | | 19.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16130 -515.48163 -515.48163 -353.47699 222.40351 258.12589 -1540.9604 -515.48163 0 16132 -515.48206 -515.48206 297.8806 370.58405 375.60973 147.44802 -515.48206 0 Loop time of 0.0542219 on 1 procs for 2 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 = -515.48163487 -515.482062697 -515.482062697 Force two-norm initial, final = 1.27758 0.511091 Force max component initial, final = 1.21927 0.297057 Final line search alpha, max atom move = 2.94032e-08 8.73443e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049926 | 0.049926 | 0.049926 | 0.0 | 92.08 Neigh | 0.001225 | 0.001225 | 0.001225 | 0.0 | 2.26 Comm | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.05 Other | | 0.002277 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16132 -515.57192 -515.57192 -74.97529 435.30051 361.93858 -1022.165 -515.57192 0 16153 -515.59746 -515.59746 78.658114 235.65696 199.7002 -199.38282 -515.59746 0 Loop time of 0.107468 on 1 procs for 21 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 = -515.571919637 -515.597462363 -515.597462363 Force two-norm initial, final = 1.062 0.363244 Force max component initial, final = 0.80847 0.186295 Final line search alpha, max atom move = 5.10259e-08 9.50588e-09 Iterations, force evaluations = 21 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081065 | 0.081065 | 0.081065 | 0.0 | 75.43 Neigh | 0.020277 | 0.020277 | 0.020277 | 0.0 | 18.87 Comm | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.04 Other | | 0.004203 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16153 -515.68604 -515.68604 -296.48438 246.87992 213.82892 -1350.162 -515.68604 0 16155 -515.68647 -515.68647 317.74271 335.86566 321.45118 295.91129 -515.68647 0 Loop time of 0.037966 on 1 procs for 2 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 = -515.686040486 -515.686466873 -515.686466873 Force two-norm initial, final = 1.17827 0.609643 Force max component initial, final = 1.06748 0.265424 Final line search alpha, max atom move = 3.03831e-08 8.0644e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034583 | 0.034583 | 0.034583 | 0.0 | 91.09 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 2.07 Comm | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Other | | 0.001929 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16155 -515.75402 -515.75402 15.538354 281.36982 375.39734 -610.15209 -515.75402 0 16161 -515.76837 -515.76837 119.93478 257.26379 97.499907 5.0406389 -515.76837 0 Loop time of 0.0757511 on 1 procs for 6 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.754023579 -515.768374541 -515.768374541 Force two-norm initial, final = 0.867098 0.382573 Force max component initial, final = 0.482231 0.203274 Final line search alpha, max atom move = 5.68373e-08 1.15535e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051625 | 0.051625 | 0.051625 | 0.0 | 68.15 Neigh | 0.020552 | 0.020552 | 0.020552 | 0.0 | 27.13 Comm | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.05 Other | | 0.002482 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16161 -515.8179 -515.8179 -108.66194 133.5458 201.79631 -661.32794 -515.8179 0 16163 -515.81804 -515.81804 183.24461 110.94259 104.64488 334.14635 -515.81804 0 Loop time of 0.053473 on 1 procs for 2 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 = -515.817902774 -515.818036991 -515.818036991 Force two-norm initial, final = 0.656612 0.45388 Force max component initial, final = 0.522567 0.264081 Final line search alpha, max atom move = 3.0446e-08 8.04023e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048754 | 0.048754 | 0.048754 | 0.0 | 91.17 Neigh | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 2.29 Comm | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.002606 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16163 -515.83866 -515.83866 42.795366 -110.51281 237.78496 1.1139449 -515.83866 0 16178 -515.86275 -515.86275 139.8993 263.14749 -41.960965 198.51137 -515.86275 0 Loop time of 0.075464 on 1 procs for 15 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 = -515.838659087 -515.862753566 -515.862753566 Force two-norm initial, final = 0.436071 0.327626 Force max component initial, final = 0.187861 0.207872 Final line search alpha, max atom move = 1.02997e-07 2.14102e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056811 | 0.056811 | 0.056811 | 0.0 | 75.28 Neigh | 0.0031774 | 0.0031774 | 0.0031774 | 0.0 | 4.21 Comm | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.06 Other | | 0.01411 | | | 18.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16178 -515.85482 -515.85482 102.09282 -58.938573 126.13638 239.08064 -515.85482 0 16197 -515.86137 -515.86137 200.1618 206.39678 349.65519 44.433417 -515.86137 0 Loop time of 0.116332 on 1 procs for 19 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.854820751 -515.861372454 -515.861372454 Force two-norm initial, final = 0.29111 0.45461 Force max component initial, final = 0.188837 0.276171 Final line search alpha, max atom move = 4.78634e-08 1.32185e-08 Iterations, force evaluations = 19 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084081 | 0.084081 | 0.084081 | 0.0 | 72.28 Neigh | 0.025447 | 0.025447 | 0.025447 | 0.0 | 21.87 Comm | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.04 Other | | 0.00467 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16197 -515.82483 -515.82483 261.53577 -176.60096 544.16069 417.04757 -515.82483 0 16200 -515.82514 -515.82514 -426.14449 504.62804 -1146.4373 -636.6242 -515.82514 0 16205 -515.82753 -515.82753 120.985 155.07698 78.936167 128.94185 -515.82753 0 Loop time of 0.0766032 on 1 procs for 8 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 = -515.824828115 -515.827530758 -515.827530758 Force two-norm initial, final = 0.641426 0.20409 Force max component initial, final = 0.429767 0.122512 Final line search alpha, max atom move = 1.63359e-07 2.00135e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071332 | 0.071332 | 0.071332 | 0.0 | 93.12 Neigh | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 1.57 Comm | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 1.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.03 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.03 Other | | 0.00303 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16205 -515.76851 -515.76851 275.2914 -242.47557 303.4052 764.94457 -515.76851 0 16217 -515.77132 -515.77132 101.29715 119.25678 107.8671 76.767569 -515.77132 0 Loop time of 0.0797021 on 1 procs for 12 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 = -515.768509914 -515.771319733 -515.771319733 Force two-norm initial, final = 0.712115 0.18752 Force max component initial, final = 0.604187 0.0942249 Final line search alpha, max atom move = 3.08827e-07 2.90992e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059155 | 0.059155 | 0.059155 | 0.0 | 74.22 Neigh | 0.0035121 | 0.0035121 | 0.0035121 | 0.0 | 4.41 Comm | 0.013512 | 0.013512 | 0.013512 | 0.0 | 16.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.05 Other | | 0.003484 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16217 -515.83204 -515.83204 -164.0002 37.679369 106.63066 -636.31062 -515.83204 0 16219 -515.83211 -515.83211 141.76416 162.28151 181.46034 81.550614 -515.83211 0 Loop time of 0.0496562 on 1 procs for 2 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 = -515.832038613 -515.832113696 -515.832113696 Force two-norm initial, final = 0.533208 0.254499 Force max component initial, final = 0.502648 0.143313 Final line search alpha, max atom move = 1.18928e-07 1.70439e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046095 | 0.046095 | 0.046095 | 0.0 | 92.83 Neigh | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 1.95 Comm | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Other | | 0.001908 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16219 -515.76916 -515.76916 346.84937 -195.79534 456.67849 779.66497 -515.76916 0 16223 -515.76933 -515.76933 175.85196 128.10692 73.196416 326.25256 -515.76933 0 Loop time of 0.056854 on 1 procs for 4 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 = -515.76915708 -515.769325626 -515.769325626 Force two-norm initial, final = 0.74108 0.307848 Force max component initial, final = 0.615782 0.257663 Final line search alpha, max atom move = 9.20166e-08 2.37092e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051011 | 0.051011 | 0.051011 | 0.0 | 89.72 Neigh | 0.0022452 | 0.0022452 | 0.0022452 | 0.0 | 3.95 Comm | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.05 Other | | 0.00263 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16223 -515.6983 -515.6983 451.65544 -159.46047 367.00402 1147.4228 -515.6983 0 16235 -515.70173 -515.70173 72.851811 81.443736 80.749549 56.362149 -515.70173 0 Loop time of 0.0759599 on 1 procs for 12 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.69830027 -515.70172821 -515.70172821 Force two-norm initial, final = 1.00236 0.152623 Force max component initial, final = 0.906326 0.064358 Final line search alpha, max atom move = 4.76406e-07 3.06606e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056026 | 0.056026 | 0.056026 | 0.0 | 73.76 Neigh | 0.015427 | 0.015427 | 0.015427 | 0.0 | 20.31 Comm | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.04 Other | | 0.003044 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16235 -515.63372 -515.63372 387.85391 -91.9123 354.09661 901.37742 -515.63372 0 16246 -515.63729 -515.63729 50.209351 -201.34821 357.47244 -5.4961831 -515.63729 0 Loop time of 0.0711548 on 1 procs for 11 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.633723706 -515.637293015 -515.637293015 Force two-norm initial, final = 0.82036 0.340891 Force max component initial, final = 0.712162 0.282526 Final line search alpha, max atom move = 6.80274e-08 1.92195e-08 Iterations, force evaluations = 11 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06096 | 0.06096 | 0.06096 | 0.0 | 85.67 Neigh | 0.0048087 | 0.0048087 | 0.0048087 | 0.0 | 6.76 Comm | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.06 Other | | 0.00388 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16246 -515.57913 -515.57913 358.63274 -290.42155 583.85411 782.46564 -515.57913 0 16248 -515.57916 -515.57916 234.90232 -323.73225 436.62114 591.81808 -515.57916 0 Loop time of 0.030205 on 1 procs for 2 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.579131929 -515.579164585 -515.579164585 Force two-norm initial, final = 0.84058 0.679498 Force max component initial, final = 0.618365 0.46771 Final line search alpha, max atom move = 2.03903e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023999 | 0.023999 | 0.023999 | 0.0 | 79.45 Neigh | 0.0024097 | 0.0024097 | 0.0024097 | 0.0 | 7.98 Comm | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.12 Other | | 0.002772 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16248 -515.53124 -515.53124 501.07747 -391.11359 615.72265 1278.6233 -515.53124 0 16255 -515.5359 -515.5359 88.31817 -53.863946 304.65859 14.159864 -515.5359 0 Loop time of 0.0298278 on 1 procs for 7 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.531240767 -515.535901293 -515.535901293 Force two-norm initial, final = 1.22581 0.293711 Force max component initial, final = 1.01054 0.240842 Final line search alpha, max atom move = 8.18098e-08 1.97032e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024328 | 0.024328 | 0.024328 | 0.0 | 81.56 Neigh | 0.0019209 | 0.0019209 | 0.0019209 | 0.0 | 6.44 Comm | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.10 Other | | 0.0026 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16255 -515.50352 -515.50352 283.23146 -105.10628 416.03582 538.76484 -515.50352 0 16256 -515.50352 -515.50352 283.23146 -105.10628 416.03582 538.76484 -515.50352 0 Loop time of 0.0257611 on 1 procs for 1 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.503515168 -515.503515168 -515.503515168 Force two-norm initial, final = 0.575971 0.575971 Force max component initial, final = 0.425934 0.425934 Final line search alpha, max atom move = 2.23902e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021272 | 0.021272 | 0.021272 | 0.0 | 82.57 Neigh | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 4.78 Comm | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.07 Other | | 0.002448 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16256 -515.48438 -515.48438 415.78686 -131.18172 473.92099 904.62132 -515.48438 0 16258 -515.48439 -515.48439 246.40582 -207.08661 303.12018 643.18388 -515.48439 0 Loop time of 0.027391 on 1 procs for 2 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.484377749 -515.484389998 -515.484389998 Force two-norm initial, final = 0.845181 0.62815 Force max component initial, final = 0.715172 0.508499 Final line search alpha, max atom move = 1.87547e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021757 | 0.021757 | 0.021757 | 0.0 | 79.43 Neigh | 0.0023563 | 0.0023563 | 0.0023563 | 0.0 | 8.60 Comm | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002372 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16258 -515.4793 -515.4793 320.70386 -190.68184 308.5555 844.23791 -515.4793 0 16259 -515.4793 -515.4793 320.70386 -190.68184 308.5555 844.23791 -515.4793 0 Loop time of 0.022388 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.479302247 -515.479302247 -515.479302247 Force two-norm initial, final = 0.766589 0.766589 Force max component initial, final = 0.667499 0.667499 Final line search alpha, max atom move = 1.42873e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018474 | 0.018474 | 0.018474 | 0.0 | 82.52 Neigh | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 5.70 Comm | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.11 Other | | 0.001928 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16259 -515.48852 -515.48852 332.93358 -134.0906 260.15927 872.73208 -515.48852 0 16260 -515.48852 -515.48852 332.93358 -134.0906 260.15927 872.73208 -515.48852 0 Loop time of 0.0223019 on 1 procs for 1 steps with 116 atoms 107.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.488520596 -515.488520596 -515.488520596 Force two-norm initial, final = 0.765713 0.765713 Force max component initial, final = 0.690028 0.690028 Final line search alpha, max atom move = 1.38208e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018468 | 0.018468 | 0.018468 | 0.0 | 82.81 Neigh | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 5.26 Comm | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001956 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16260 -515.51172 -515.51172 275.34807 -57.156199 155.99015 727.21026 -515.51172 0 16262 -515.51172 -515.51172 176.21435 -103.5471 79.548501 552.64165 -515.51172 0 Loop time of 0.0227909 on 1 procs for 2 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.511722546 -515.511724622 -515.511724622 Force two-norm initial, final = 0.632919 0.504293 Force max component initial, final = 0.57497 0.43695 Final line search alpha, max atom move = 4.36514e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017701 | 0.017701 | 0.017701 | 0.0 | 77.67 Neigh | 0.0024157 | 0.0024157 | 0.0024157 | 0.0 | 10.60 Comm | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.09 Other | | 0.001902 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16262 -515.5478 -515.5478 48.088003 -22.823324 -78.319266 245.4066 -515.5478 0 16273 -515.55114 -515.55114 82.023347 74.144323 -119.11644 291.04215 -515.55114 0 Loop time of 0.0421281 on 1 procs for 11 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 = -515.547799661 -515.551142335 -515.551142335 Force two-norm initial, final = 0.333975 0.275284 Force max component initial, final = 0.194042 0.230123 Final line search alpha, max atom move = 9.68341e-08 2.22837e-08 Iterations, force evaluations = 11 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033637 | 0.033637 | 0.033637 | 0.0 | 79.84 Neigh | 0.003149 | 0.003149 | 0.003149 | 0.0 | 7.47 Comm | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.07 Other | | 0.003973 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16273 -515.59814 -515.59814 -96.06157 174.61786 -318.35296 -144.44961 -515.59814 0 16275 -515.59835 -515.59835 164.41578 157.85183 161.57496 173.82054 -515.59835 0 Loop time of 0.025059 on 1 procs for 2 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 = -515.598144121 -515.598352376 -515.598352376 Force two-norm initial, final = 0.362259 0.292924 Force max component initial, final = 0.251721 0.137429 Final line search alpha, max atom move = 9.08049e-08 1.24793e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021829 | 0.021829 | 0.021829 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.002481 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16275 -515.6522 -515.6522 -31.25544 311.96521 -63.081191 -342.65034 -515.6522 0 16284 -515.65567 -515.65567 20.648772 17.05627 8.0926818 36.797363 -515.65567 0 Loop time of 0.037462 on 1 procs for 9 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.652202224 -515.655673943 -515.655673943 Force two-norm initial, final = 0.501749 0.0946109 Force max component initial, final = 0.270893 0.0290933 Final line search alpha, max atom move = 1.3112e-06 3.8147e-08 Iterations, force evaluations = 9 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028081 | 0.028081 | 0.028081 | 0.0 | 74.96 Neigh | 0.0048361 | 0.0048361 | 0.0048361 | 0.0 | 12.91 Comm | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.003122 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16284 -515.71351 -515.71351 -160.73775 269.43571 -233.78721 -517.86175 -515.71351 0 16286 -515.71373 -515.71373 185.49213 231.86839 138.66335 185.94464 -515.71373 0 Loop time of 0.0239921 on 1 procs for 2 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 = -515.713513472 -515.713727983 -515.713727983 Force two-norm initial, final = 0.544085 0.340506 Force max component initial, final = 0.409376 0.183238 Final line search alpha, max atom move = 7.29906e-08 1.33746e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020063 | 0.020063 | 0.020063 | 0.0 | 83.62 Neigh | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 4.15 Comm | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.002156 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16286 -515.76562 -515.76562 43.248089 539.70952 -87.146239 -322.81901 -515.76562 0 16294 -515.7708 -515.7708 78.667679 204.90026 132.75908 -101.65631 -515.7708 0 Loop time of 0.0383151 on 1 procs for 8 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 = -515.765618587 -515.770801247 -515.770801247 Force two-norm initial, final = 0.618128 0.246138 Force max component initial, final = 0.426562 0.1619 Final line search alpha, max atom move = 1.62637e-07 2.6331e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028643 | 0.028643 | 0.028643 | 0.0 | 74.76 Neigh | 0.005111 | 0.005111 | 0.005111 | 0.0 | 13.34 Comm | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.08 Other | | 0.00322 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16294 -515.81224 -515.81224 -10.853146 574.29055 -84.790455 -522.05953 -515.81224 0 16296 -515.8123 -515.8123 -0.28985467 169.79201 -66.813088 -103.84848 -515.8123 0 Loop time of 0.0273609 on 1 procs for 2 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.812235457 -515.812299257 -515.812299257 Force two-norm initial, final = 0.642694 0.245039 Force max component initial, final = 0.453841 0.134154 Final line search alpha, max atom move = 1.42176e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022733 | 0.022733 | 0.022733 | 0.0 | 83.09 Neigh | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 4.60 Comm | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.10 Other | | 0.002527 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16296 -515.83293 -515.83293 -27.589862 521.08268 -255.80429 -348.04798 -515.83293 0 16298 -515.83295 -515.83295 42.434881 -42.713808 19.997456 150.02099 -515.83295 0 Loop time of 0.028203 on 1 procs for 2 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 = -515.832927038 -515.832947118 -515.832947118 Force two-norm initial, final = 0.579211 0.254994 Force max component initial, final = 0.411788 0.118572 Final line search alpha, max atom move = 1.46524e-07 1.73737e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023415 | 0.023415 | 0.023415 | 0.0 | 83.02 Neigh | 0.001215 | 0.001215 | 0.001215 | 0.0 | 4.31 Comm | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.09 Other | | 0.00269 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16298 -515.82802 -515.82802 76.181796 243.31303 -147.75621 132.98857 -515.82802 0 16299 -515.82802 -515.82802 76.181796 243.31303 -147.75621 132.98857 -515.82802 0 Loop time of 0.0238919 on 1 procs for 1 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 = -515.828022569 -515.828022569 -515.828022569 Force two-norm initial, final = 0.326875 0.326875 Force max component initial, final = 0.192271 0.192271 Final line search alpha, max atom move = 9.92012e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020916 | 0.020916 | 0.020916 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.00227 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16299 -515.79479 -515.79479 171.91787 430.90626 -294.24346 379.09081 -515.79479 0 16300 -515.79479 -515.79479 171.91787 430.90626 -294.24346 379.09081 -515.79479 0 Loop time of 0.021343 on 1 procs for 1 steps with 116 atoms 112.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.794793556 -515.794793556 -515.794793556 Force two-norm initial, final = 0.535342 0.535342 Force max component initial, final = 0.34051 0.34051 Final line search alpha, max atom move = 2.80072e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018183 | 0.018183 | 0.018183 | 0.0 | 85.20 Neigh | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 3.58 Comm | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001746 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16300 -515.7327 -515.7327 338.25115 512.38615 -412.33796 914.70526 -515.7327 0 16301 -515.7327 -515.7327 338.25115 512.38615 -412.33796 914.70526 -515.7327 0 Loop time of 0.023525 on 1 procs for 1 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.732699164 -515.732699164 -515.732699164 Force two-norm initial, final = 0.913959 0.913959 Force max component initial, final = 0.722818 0.722818 Final line search alpha, max atom move = 1.31938e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01992 | 0.01992 | 0.01992 | 0.0 | 84.67 Neigh | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 3.35 Comm | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.10 Other | | 0.00208 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16301 -515.64308 -515.64308 591.4276 504.97203 -492.87096 1762.1817 -515.64308 0 16309 -515.6483 -515.6483 192.23934 103.18798 173.5069 300.02315 -515.6483 0 Loop time of 0.0332651 on 1 procs for 8 steps with 116 atoms 108.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.643077578 -515.64829965 -515.64829965 Force two-norm initial, final = 1.5611 0.296226 Force max component initial, final = 1.39251 0.237032 Final line search alpha, max atom move = 8.89357e-08 2.10806e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024667 | 0.024667 | 0.024667 | 0.0 | 74.15 Neigh | 0.0047865 | 0.0047865 | 0.0047865 | 0.0 | 14.39 Comm | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.10 Other | | 0.002644 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 9 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16309 -515.5422 -515.5422 514.93619 32.21397 140.56996 1372.0246 -515.5422 0 16318 -515.54683 -515.54683 375.89618 198.88591 519.87064 408.93198 -515.54683 0 Loop time of 0.039818 on 1 procs for 9 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 = -515.542199892 -515.546830844 -515.546830844 Force two-norm initial, final = 1.13853 0.552914 Force max component initial, final = 1.08451 0.411051 Final line search alpha, max atom move = 2.64012e-08 1.08522e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028537 | 0.028537 | 0.028537 | 0.0 | 71.67 Neigh | 0.0065606 | 0.0065606 | 0.0065606 | 0.0 | 16.48 Comm | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.09 Other | | 0.003253 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16318 -515.42951 -515.42951 735.10905 51.821443 513.13858 1640.3671 -515.42951 0 16327 -515.4372 -515.4372 625.67056 1170.1619 79.876496 626.97322 -515.4372 0 Loop time of 0.0424261 on 1 procs for 9 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.429507339 -515.437197796 -515.437197796 Force two-norm initial, final = 1.42646 1.05887 Force max component initial, final = 1.29684 0.925763 Final line search alpha, max atom move = 6.34714e-09 5.87595e-09 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032425 | 0.032425 | 0.032425 | 0.0 | 76.43 Neigh | 0.0047963 | 0.0047963 | 0.0047963 | 0.0 | 11.30 Comm | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.09 Other | | 0.003728 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16327 -515.31596 -515.31596 977.40886 937.22979 79.971219 1915.0256 -515.31596 0 16328 -515.31596 -515.31596 977.40886 937.22979 79.971219 1915.0256 -515.31596 0 Loop time of 0.028105 on 1 procs for 1 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 = -515.31595839 -515.31595839 -515.31595839 Force two-norm initial, final = 1.75001 1.75001 Force max component initial, final = 1.51423 1.51423 Final line search alpha, max atom move = 3.14905e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023355 | 0.023355 | 0.023355 | 0.0 | 83.10 Neigh | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 4.18 Comm | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.09 Other | | 0.002665 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16328 -515.18533 -515.18533 1337.4722 621.32938 81.23585 3309.8515 -515.18533 0 16351 -515.21883 -515.21883 109.591 -43.842244 268.79205 103.82317 -515.21883 0 Loop time of 0.0577431 on 1 procs for 23 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 = -515.185332548 -515.218831948 -515.218831948 Force two-norm initial, final = 2.79974 0.255451 Force max component initial, final = 2.61713 0.212776 Final line search alpha, max atom move = 1.0106e-07 2.15032e-08 Iterations, force evaluations = 23 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041655 | 0.041655 | 0.041655 | 0.0 | 72.14 Neigh | 0.009305 | 0.009305 | 0.009305 | 0.0 | 16.11 Comm | 0.002027 | 0.002027 | 0.002027 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.09 Other | | 0.004705 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16351 -515.11055 -515.11055 391.20938 -323.30437 265.09216 1231.8403 -515.11055 0 16371 -515.11535 -515.11535 27.627449 -8.7075741 -20.047199 111.63712 -515.11535 0 Loop time of 0.058599 on 1 procs for 20 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.110550672 -515.115352997 -515.115352997 Force two-norm initial, final = 1.06787 0.145414 Force max component initial, final = 0.974986 0.088355 Final line search alpha, max atom move = 4.3439e-07 3.83806e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046374 | 0.046374 | 0.046374 | 0.0 | 79.14 Neigh | 0.0070782 | 0.0070782 | 0.0070782 | 0.0 | 12.08 Comm | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.07 Other | | 0.003488 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16371 -515.01645 -515.01645 315.56683 -197.32166 -20.703609 1164.7258 -515.01645 0 16400 -515.026 -515.026 77.199496 70.658469 68.264265 92.675754 -515.026 0 16404 -515.02619 -515.02619 -15.173722 -4.6401923 -121.77158 80.890604 -515.02619 0 Loop time of 0.155345 on 1 procs for 33 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 = -515.016451744 -515.02619313 -515.02619313 Force two-norm initial, final = 0.975661 0.124618 Force max component initial, final = 0.922154 0.0964409 Final line search alpha, max atom move = 7.91095e-07 7.62939e-08 Iterations, force evaluations = 33 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12012 | 0.12012 | 0.12012 | 0.0 | 77.33 Neigh | 0.026552 | 0.026552 | 0.026552 | 0.0 | 17.09 Comm | 0.0028038 | 0.0028038 | 0.0028038 | 0.0 | 1.80 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.04 Other | | 0.005772 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16404 -514.94469 -514.94469 276.36393 -56.261572 -114.52057 999.87392 -514.94469 0 16406 -514.94474 -514.94474 18.809155 -163.76458 -200.37607 420.56811 -514.94474 0 Loop time of 0.057318 on 1 procs for 2 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 = -514.944689905 -514.944740882 -514.944740882 Force two-norm initial, final = 0.835194 0.461061 Force max component initial, final = 0.791943 0.333098 Final line search alpha, max atom move = 5.7261e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051175 | 0.051175 | 0.051175 | 0.0 | 89.28 Neigh | 0.002398 | 0.002398 | 0.002398 | 0.0 | 4.18 Comm | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.002779 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16406 -514.87692 -514.87692 292.75892 -159.15899 -187.51723 1224.953 -514.87692 0 16422 -514.88616 -514.88616 32.793521 -44.389677 -23.236527 166.00677 -514.88616 0 Loop time of 0.0960231 on 1 procs for 16 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 = -514.876921287 -514.886158686 -514.886158686 Force two-norm initial, final = 1.0916 0.200488 Force max component initial, final = 0.97036 0.131505 Final line search alpha, max atom move = 2.90081e-07 3.8147e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080239 | 0.080239 | 0.080239 | 0.0 | 83.56 Neigh | 0.0098064 | 0.0098064 | 0.0098064 | 0.0 | 10.21 Comm | 0.0018942 | 0.0018942 | 0.0018942 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.05 Other | | 0.004037 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16422 -514.84202 -514.84202 243.01509 -12.678205 -3.9557919 745.67926 -514.84202 0 16428 -514.84374 -514.84374 333.4172 199.17788 191.35254 609.72119 -514.84374 0 Loop time of 0.0583639 on 1 procs for 6 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 = -514.842016118 -514.843739075 -514.843739075 Force two-norm initial, final = 0.639216 0.537141 Force max component initial, final = 0.59093 0.483162 Final line search alpha, max atom move = 3.56563e-08 1.72278e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050827 | 0.050827 | 0.050827 | 0.0 | 87.09 Neigh | 0.0041139 | 0.0041139 | 0.0041139 | 0.0 | 7.05 Comm | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.05 Other | | 0.002401 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16428 -514.81834 -514.81834 468.1266 222.73039 204.01462 977.6348 -514.81834 0 16446 -514.82164 -514.82164 92.858171 51.960757 184.65276 41.96099 -514.82164 0 Loop time of 0.0873659 on 1 procs for 18 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 = -514.81833736 -514.82164369 -514.82164369 Force two-norm initial, final = 0.819429 0.180898 Force max component initial, final = 0.774751 0.146385 Final line search alpha, max atom move = 1.77198e-07 2.59392e-08 Iterations, force evaluations = 18 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077412 | 0.077412 | 0.077412 | 0.0 | 88.61 Neigh | 0.0048442 | 0.0048442 | 0.0048442 | 0.0 | 5.54 Comm | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.05 Other | | 0.003608 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16446 -514.81474 -514.81474 145.1657 70.976793 181.72104 182.79927 -514.81474 0 16448 -514.81475 -514.81475 31.844187 -20.152222 58.569243 57.11554 -514.81475 0 Loop time of 0.055742 on 1 procs for 2 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.8147394 -514.814746354 -514.814746354 Force two-norm initial, final = 0.231471 0.114558 Force max component initial, final = 0.144908 0.0464306 Final line search alpha, max atom move = 8.2159e-07 3.8147e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05041 | 0.05041 | 0.05041 | 0.0 | 90.43 Neigh | 0.002408 | 0.002408 | 0.002408 | 0.0 | 4.32 Comm | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.002102 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16448 -514.82539 -514.82539 -1.3101708 -5.9484329 35.859075 -33.841154 -514.82539 0 16461 -514.82652 -514.82652 -29.825747 -58.008122 -97.374804 65.905683 -514.82652 0 Loop time of 0.0880611 on 1 procs for 13 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 = -514.82539009 -514.826518447 -514.826518447 Force two-norm initial, final = 0.106061 0.134482 Force max component initial, final = 0.028428 0.0771945 Final line search alpha, max atom move = 6.02999e-07 4.65482e-08 Iterations, force evaluations = 13 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07653 | 0.07653 | 0.07653 | 0.0 | 86.91 Neigh | 0.0062523 | 0.0062523 | 0.0062523 | 0.0 | 7.10 Comm | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.05 Other | | 0.003677 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16461 -514.85411 -514.85411 -149.64542 -55.753584 -135.68338 -257.4993 -514.85411 0 16464 -514.85417 -514.85417 80.332576 98.636438 77.087256 65.274033 -514.85417 0 Loop time of 0.054538 on 1 procs for 3 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 = -514.854111675 -514.854169759 -514.854169759 Force two-norm initial, final = 0.280978 0.189927 Force max component initial, final = 0.204146 0.0781897 Final line search alpha, max atom move = 2.43939e-07 1.90735e-08 Iterations, force evaluations = 3 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049903 | 0.049903 | 0.049903 | 0.0 | 91.50 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 2.07 Comm | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.06 Other | | 0.002609 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16464 -514.89775 -514.89775 -121.03464 81.688737 32.177493 -476.97016 -514.89775 0 16478 -514.90096 -514.90096 135.19821 81.615003 188.3463 135.63333 -514.90096 0 Loop time of 0.0868909 on 1 procs for 14 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 = -514.897752566 -514.900959122 -514.900959122 Force two-norm initial, final = 0.482448 0.201783 Force max component initial, final = 0.378093 0.149271 Final line search alpha, max atom move = 1.56921e-07 2.34238e-08 Iterations, force evaluations = 14 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059835 | 0.059835 | 0.059835 | 0.0 | 68.86 Neigh | 0.006639 | 0.006639 | 0.006639 | 0.0 | 7.64 Comm | 0.0014935 | 0.0014935 | 0.0014935 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.05 Other | | 0.01888 | | | 21.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16478 -514.96272 -514.96272 -135.92412 69.386885 148.46837 -625.62761 -514.96272 0 16480 -514.96287 -514.96287 141.21183 137.15729 154.02508 132.45311 -514.96287 0 Loop time of 0.0358891 on 1 procs for 2 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.962716306 -514.962872102 -514.962872102 Force two-norm initial, final = 0.550024 0.277882 Force max component initial, final = 0.495798 0.122035 Final line search alpha, max atom move = 1.28033e-07 1.56245e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032366 | 0.032366 | 0.032366 | 0.0 | 90.18 Neigh | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 3.19 Comm | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Other | | 0.00174 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16480 -515.03611 -515.03611 -159.31581 167.73217 121.99709 -767.67669 -515.03611 0 16483 -515.03646 -515.03646 217.50303 127.81667 128.4986 396.19381 -515.03646 0 Loop time of 0.0484819 on 1 procs for 3 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.036110705 -515.036457757 -515.036457757 Force two-norm initial, final = 0.762613 0.548633 Force max component initial, final = 0.60827 0.313979 Final line search alpha, max atom move = 3.03739e-08 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044525 | 0.044525 | 0.044525 | 0.0 | 91.84 Neigh | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 3.21 Comm | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Other | | 0.001696 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16483 -515.11629 -515.11629 -73.075149 245.14164 106.77255 -571.13963 -515.11629 0 16499 -515.13939 -515.13939 7.611537 -15.603158 -115.18096 153.61873 -515.13939 0 Loop time of 0.0595741 on 1 procs for 16 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 = -515.116291725 -515.139385177 -515.139385177 Force two-norm initial, final = 0.838018 0.194416 Force max component initial, final = 0.452442 0.121688 Final line search alpha, max atom move = 3.13481e-07 3.8147e-08 Iterations, force evaluations = 16 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053037 | 0.053037 | 0.053037 | 0.0 | 89.03 Neigh | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 3.91 Comm | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.06 Other | | 0.003057 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16499 -515.23735 -515.23735 -299.26309 227.62119 -127.35373 -998.05671 -515.23735 0 16500 -515.23772 -515.23772 249.49719 354.44985 241.65523 152.3865 -515.23772 0 16507 -515.24163 -515.24163 212.19427 194.05999 155.19034 287.33249 -515.24163 0 Loop time of 0.0587881 on 1 procs for 8 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.23734904 -515.241630482 -515.241630482 Force two-norm initial, final = 0.865637 0.339873 Force max component initial, final = 0.790308 0.22753 Final line search alpha, max atom move = 6.25433e-08 1.42305e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052071 | 0.052071 | 0.052071 | 0.0 | 88.57 Neigh | 0.0031178 | 0.0031178 | 0.0031178 | 0.0 | 5.30 Comm | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 1.74 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.06 Other | | 0.002528 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16507 -515.34246 -515.34246 -117.19019 431.32039 147.90616 -930.79714 -515.34246 0 16509 -515.34269 -515.34269 147.40444 117.62705 84.184886 240.40137 -515.34269 0 Loop time of 0.0371299 on 1 procs for 2 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 = -515.342460867 -515.342687782 -515.342687782 Force two-norm initial, final = 0.885083 0.399313 Force max component initial, final = 0.736751 0.190334 Final line search alpha, max atom move = 6.02075e-08 1.14595e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03311 | 0.03311 | 0.03311 | 0.0 | 89.17 Neigh | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 2.31 Comm | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.09 Other | | 0.00236 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16509 -515.43602 -515.43602 -197.42855 273.5638 79.052367 -944.9018 -515.43602 0 16558 -515.46452 -515.46452 183.65065 233.49307 136.96797 180.49091 -515.46452 0 Loop time of 0.100725 on 1 procs for 49 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 = -515.436023052 -515.464523862 -515.464523862 Force two-norm initial, final = 0.988626 0.32328 Force max component initial, final = 0.747796 0.184669 Final line search alpha, max atom move = 1.03285e-07 1.90735e-08 Iterations, force evaluations = 49 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080767 | 0.080767 | 0.080767 | 0.0 | 80.19 Neigh | 0.0077028 | 0.0077028 | 0.0077028 | 0.0 | 7.65 Comm | 0.0033171 | 0.0033171 | 0.0033171 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.10 Other | | 0.008842 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16558 -515.56401 -515.56401 -225.14501 299.74736 134.4393 -1109.6217 -515.56401 0 16560 -515.56432 -515.56432 298.8938 263.98972 238.77681 393.91487 -515.56432 0 Loop time of 0.0201571 on 1 procs for 2 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 = -515.564005626 -515.564317606 -515.564317606 Force two-norm initial, final = 1.03196 0.634888 Force max component initial, final = 0.877669 0.311633 Final line search alpha, max atom move = 1.62557e-08 5.06581e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017113 | 0.017113 | 0.017113 | 0.0 | 84.90 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 3.68 Comm | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001679 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16560 -515.64902 -515.64902 -83.955758 237.38621 256.09104 -745.34453 -515.64902 0 16580 -515.68974 -515.68974 241.86621 259.28806 315.83282 150.47775 -515.68974 0 Loop time of 0.0371959 on 1 procs for 20 steps with 116 atoms 107.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.64902128 -515.68974188 -515.68974188 Force two-norm initial, final = 0.983599 0.438434 Force max component initial, final = 0.589359 0.249622 Final line search alpha, max atom move = 3.31194e-08 8.26732e-09 Iterations, force evaluations = 20 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027783 | 0.027783 | 0.027783 | 0.0 | 74.69 Neigh | 0.0053418 | 0.0053418 | 0.0053418 | 0.0 | 14.36 Comm | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.09 Other | | 0.00277 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16580 -515.7735 -515.7735 -116.54912 191.41855 382.50985 -923.57577 -515.7735 0 16587 -515.781 -515.781 299.02759 329.35866 566.19975 1.5243597 -515.781 0 Loop time of 0.0239961 on 1 procs for 7 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 = -515.773499186 -515.781003309 -515.781003309 Force two-norm initial, final = 0.930412 0.557715 Force max component initial, final = 0.729871 0.447329 Final line search alpha, max atom move = 2.00863e-08 8.98517e-09 Iterations, force evaluations = 7 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018934 | 0.018934 | 0.018934 | 0.0 | 78.90 Neigh | 0.002316 | 0.002316 | 0.002316 | 0.0 | 9.65 Comm | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.07 Other | | 0.00193 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16587 -515.84348 -515.84348 24.636766 186.52907 682.1728 -794.79157 -515.84348 0 16597 -515.85498 -515.85498 105.23672 98.598965 68.62578 148.48542 -515.85498 0 Loop time of 0.025321 on 1 procs for 10 steps with 116 atoms 110.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.843481993 -515.854976528 -515.854976528 Force two-norm initial, final = 0.895455 0.278911 Force max component initial, final = 0.627896 0.117341 Final line search alpha, max atom move = 9.93258e-08 1.1655e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02031 | 0.02031 | 0.02031 | 0.0 | 80.21 Neigh | 0.0022655 | 0.0022655 | 0.0022655 | 0.0 | 8.95 Comm | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.11 Other | | 0.001918 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16597 -515.89026 -515.89026 -73.34398 -142.59231 222.07272 -299.51235 -515.89026 0 16600 -515.8928 -515.8928 -454.67072 1325.971 -1486.7097 -1203.2735 -515.8928 0 16603 -515.89431 -515.89431 296.24862 379.57935 250.17802 258.98849 -515.89431 0 Loop time of 0.022294 on 1 procs for 6 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 = -515.890264914 -515.894313139 -515.894313139 Force two-norm initial, final = 0.441462 0.45297 Force max component initial, final = 0.236585 0.299795 Final line search alpha, max atom move = 3.18109e-08 9.53674e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018807 | 0.018807 | 0.018807 | 0.0 | 84.36 Neigh | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 4.58 Comm | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 2.94 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.07 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001772 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16603 -515.89892 -515.89892 214.58798 34.50655 438.28116 170.97623 -515.89892 0 16615 -515.90584 -515.90584 111.93296 94.862489 128.96072 111.97567 -515.90584 0 Loop time of 0.028877 on 1 procs for 12 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 = -515.898922391 -515.905835805 -515.905835805 Force two-norm initial, final = 0.416906 0.209778 Force max component initial, final = 0.34611 0.101831 Final line search alpha, max atom move = 2.02213e-07 2.05915e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023122 | 0.023122 | 0.023122 | 0.0 | 80.07 Neigh | 0.0025136 | 0.0025136 | 0.0025136 | 0.0 | 8.70 Comm | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.08 Other | | 0.002288 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16615 -515.88011 -515.88011 133.70317 -321.69717 353.44177 369.36491 -515.88011 0 16622 -515.88172 -515.88172 194.83665 119.80666 273.90154 190.80177 -515.88172 0 Loop time of 0.0223651 on 1 procs for 7 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.880114756 -515.881718919 -515.881718919 Force two-norm initial, final = 0.506047 0.32152 Force max component initial, final = 0.291691 0.216279 Final line search alpha, max atom move = 6.43928e-08 1.39268e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017618 | 0.017618 | 0.017618 | 0.0 | 78.78 Neigh | 0.0022659 | 0.0022659 | 0.0022659 | 0.0 | 10.13 Comm | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.07 Other | | 0.001695 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16622 -515.83236 -515.83236 316.19206 -296.43549 529.6425 715.36919 -515.83236 0 16623 -515.83236 -515.83236 316.19206 -296.43549 529.6425 715.36919 -515.83236 0 Loop time of 0.0215621 on 1 procs for 1 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 = -515.832364415 -515.832364415 -515.832364415 Force two-norm initial, final = 0.754012 0.754012 Force max component initial, final = 0.564922 0.564922 Final line search alpha, max atom move = 1.68815e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01824 | 0.01824 | 0.01824 | 0.0 | 84.59 Neigh | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 3.53 Comm | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001905 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16623 -515.89148 -515.89148 72.485867 -364.91805 523.6101 58.765546 -515.89148 0 16625 -515.89148 -515.89148 24.063301 -303.1057 361.00151 14.294087 -515.89148 0 Loop time of 0.0238681 on 1 procs for 2 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 = -515.891479391 -515.891481506 -515.891481506 Force two-norm initial, final = 0.535339 0.411062 Force max component initial, final = 0.413491 0.285069 Final line search alpha, max atom move = 6.69083e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020971 | 0.020971 | 0.020971 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.0022 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16625 -515.83387 -515.83387 214.61469 -677.32085 684.14508 637.01986 -515.83387 0 16632 -515.83538 -515.83538 348.83435 225.61664 526.45282 294.4336 -515.83538 0 Loop time of 0.0232298 on 1 procs for 7 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.833866226 -515.83538441 -515.83538441 Force two-norm initial, final = 0.922028 0.527451 Force max component initial, final = 0.54028 0.415659 Final line search alpha, max atom move = 3.47613e-08 1.44488e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018978 | 0.018978 | 0.018978 | 0.0 | 81.70 Neigh | 0.001617 | 0.001617 | 0.001617 | 0.0 | 6.96 Comm | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.10 Other | | 0.001882 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16632 -515.76907 -515.76907 617.75501 -52.744172 860.13021 1045.879 -515.76907 0 16640 -515.77077 -515.77077 -0.92668166 -76.102055 89.49144 -16.16943 -515.77077 0 Loop time of 0.0272598 on 1 procs for 8 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.769070107 -515.770774902 -515.770774902 Force two-norm initial, final = 1.09099 0.154992 Force max component initial, final = 0.825893 0.0706797 Final line search alpha, max atom move = 2.69858e-07 1.90735e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021816 | 0.021816 | 0.021816 | 0.0 | 80.03 Neigh | 0.0023415 | 0.0023415 | 0.0023415 | 0.0 | 8.59 Comm | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.002182 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16640 -515.7055 -515.7055 311.81231 -237.84056 397.06005 776.21744 -515.7055 0 16641 -515.7055 -515.7055 311.81231 -237.84056 397.06005 776.21744 -515.7055 0 Loop time of 0.024426 on 1 procs for 1 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 = -515.705499597 -515.705499597 -515.705499597 Force two-norm initial, final = 0.740995 0.740995 Force max component initial, final = 0.61318 0.61318 Final line search alpha, max atom move = 1.55529e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020165 | 0.020165 | 0.020165 | 0.0 | 82.55 Neigh | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 5.09 Comm | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.11 Other | | 0.002238 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16641 -515.64546 -515.64546 621.29467 -340.66793 662.67269 1541.8792 -515.64546 0 16648 -515.65053 -515.65053 62.424109 -38.009208 266.06498 -40.783441 -515.65053 0 Loop time of 0.0286479 on 1 procs for 7 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 = -515.645462908 -515.650525264 -515.650525264 Force two-norm initial, final = 1.40029 0.306741 Force max component initial, final = 1.21802 0.210255 Final line search alpha, max atom move = 9.76763e-08 2.0537e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02181 | 0.02181 | 0.02181 | 0.0 | 76.13 Neigh | 0.0035353 | 0.0035353 | 0.0035353 | 0.0 | 12.34 Comm | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.09 Other | | 0.002324 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16648 -515.60518 -515.60518 317.98787 -104.71386 453.54266 605.13482 -515.60518 0 16649 -515.60518 -515.60518 317.98787 -104.71386 453.54266 605.13482 -515.60518 0 Loop time of 0.016865 on 1 procs for 1 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 = -515.605175211 -515.605175211 -515.605175211 Force two-norm initial, final = 0.63468 0.63468 Force max component initial, final = 0.478226 0.478226 Final line search alpha, max atom move = 1.99419e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014202 | 0.014202 | 0.014202 | 0.0 | 84.21 Neigh | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 4.56 Comm | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.13 Other | | 0.001349 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16649 -515.57148 -515.57148 512.42522 -165.47261 580.6299 1122.1184 -515.57148 0 16650 -515.57148 -515.57148 512.42522 -165.47261 580.6299 1122.1184 -515.57148 0 Loop time of 0.01724 on 1 procs for 1 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 = -515.571481865 -515.571481865 -515.571481865 Force two-norm initial, final = 1.03558 1.03558 Force max component initial, final = 0.886787 0.886787 Final line search alpha, max atom move = 1.07543e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014582 | 0.014582 | 0.014582 | 0.0 | 84.58 Neigh | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 4.59 Comm | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.11 Other | | 0.001345 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16650 -515.55109 -515.55109 646.24551 -197.61145 646.32426 1490.0237 -515.55109 0 16662 -515.55872 -515.55872 115.95403 181.28375 21.364181 145.21415 -515.55872 0 Loop time of 0.030376 on 1 procs for 12 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.551089412 -515.558715735 -515.558715735 Force two-norm initial, final = 1.32402 0.218886 Force max component initial, final = 1.17754 0.143356 Final line search alpha, max atom move = 2.24766e-07 3.22216e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022832 | 0.022832 | 0.022832 | 0.0 | 75.17 Neigh | 0.0040791 | 0.0040791 | 0.0040791 | 0.0 | 13.43 Comm | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.09 Other | | 0.002388 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16662 -515.55355 -515.55355 200.27346 200.30102 27.581951 372.93741 -515.55355 0 16663 -515.55355 -515.55355 200.27346 200.30102 27.581951 372.93741 -515.55355 0 Loop time of 0.0190699 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.553546516 -515.553546516 -515.553546516 Force two-norm initial, final = 0.357405 0.357405 Force max component initial, final = 0.294845 0.294845 Final line search alpha, max atom move = 6.469e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015981 | 0.015981 | 0.015981 | 0.0 | 83.80 Neigh | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 4.01 Comm | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.12 Other | | 0.001728 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16663 -515.56183 -515.56183 226.28062 261.7422 -24.280739 441.38041 -515.56183 0 16664 -515.56183 -515.56183 226.28062 261.7422 -24.280739 441.38041 -515.56183 0 Loop time of 0.016963 on 1 procs for 1 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 = -515.561834405 -515.561834405 -515.561834405 Force two-norm initial, final = 0.424866 0.424866 Force max component initial, final = 0.348956 0.348956 Final line search alpha, max atom move = 5.46588e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014178 | 0.014178 | 0.014178 | 0.0 | 83.58 Neigh | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 4.60 Comm | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.08 Other | | 0.001387 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16664 -515.58318 -515.58318 184.95697 343.25294 -133.22338 344.84134 -515.58318 0 16665 -515.58318 -515.58318 184.95697 343.25294 -133.22338 344.84134 -515.58318 0 Loop time of 0.020829 on 1 procs for 1 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 = -515.58317729 -515.58317729 -515.58317729 Force two-norm initial, final = 0.426842 0.426842 Force max component initial, final = 0.272632 0.272632 Final line search alpha, max atom move = 3.49803e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017234 | 0.017234 | 0.017234 | 0.0 | 82.74 Neigh | 0.001128 | 0.001128 | 0.001128 | 0.0 | 5.42 Comm | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001804 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16665 -515.61639 -515.61639 74.521316 424.52474 -299.05231 98.091525 -515.61639 0 16674 -515.6183 -515.6183 97.518004 82.025586 124.79703 85.731395 -515.6183 0 Loop time of 0.023035 on 1 procs for 9 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.616387604 -515.618304224 -515.618304224 Force two-norm initial, final = 0.47899 0.155928 Force max component initial, final = 0.33563 0.0986793 Final line search alpha, max atom move = 3.60791e-07 3.56026e-08 Iterations, force evaluations = 9 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018912 | 0.018912 | 0.018912 | 0.0 | 82.10 Neigh | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 6.89 Comm | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001788 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16674 -515.66294 -515.66294 -74.743167 178.52323 -99.675664 -303.07706 -515.66294 0 16676 -515.66308 -515.66308 103.25345 101.5373 78.533617 129.68943 -515.66308 0 Loop time of 0.017159 on 1 procs for 2 steps with 116 atoms 116.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.662943316 -515.663080683 -515.663080683 Force two-norm initial, final = 0.322806 0.203064 Force max component initial, final = 0.239601 0.102531 Final line search alpha, max atom move = 2.87176e-07 2.94444e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014442 | 0.014442 | 0.014442 | 0.0 | 84.17 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 4.55 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.10 Other | | 0.001389 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16676 -515.71369 -515.71369 -89.879021 245.71249 -180.45632 -334.89323 -515.71369 0 16678 -515.71385 -515.71385 205.54965 87.553942 194.90229 334.19271 -515.71385 0 Loop time of 0.019635 on 1 procs for 2 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.713687134 -515.713850265 -515.713850265 Force two-norm initial, final = 0.46007 0.424622 Force max component initial, final = 0.264726 0.264183 Final line search alpha, max atom move = 4.13344e-08 1.09199e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016661 | 0.016661 | 0.016661 | 0.0 | 84.85 Neigh | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 4.04 Comm | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.07 Other | | 0.001605 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16678 -515.7645 -515.7645 33.521057 309.86503 -71.661926 -137.63993 -515.7645 0 16685 -515.77128 -515.77128 109.69893 91.04417 101.87857 136.17403 -515.77128 0 Loop time of 0.051836 on 1 procs for 7 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 = -515.76450362 -515.771275462 -515.771275462 Force two-norm initial, final = 0.511081 0.214639 Force max component initial, final = 0.2449 0.107624 Final line search alpha, max atom move = 1.59458e-07 1.71615e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04616 | 0.04616 | 0.04616 | 0.0 | 89.05 Neigh | 0.0025783 | 0.0025783 | 0.0025783 | 0.0 | 4.97 Comm | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.05 Other | | 0.002207 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16685 -515.81848 -515.81848 -15.667124 436.71856 -177.35861 -306.36132 -515.81848 0 16687 -515.81858 -515.81858 21.504378 -55.603348 -1.3814655 121.49795 -515.81858 0 Loop time of 0.0479679 on 1 procs for 2 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 = -515.81847684 -515.818577266 -515.818577266 Force two-norm initial, final = 0.483983 0.219005 Force max component initial, final = 0.345106 0.0960245 Final line search alpha, max atom move = 2.1192e-07 2.03495e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044124 | 0.044124 | 0.044124 | 0.0 | 91.99 Neigh | 0.001163 | 0.001163 | 0.001163 | 0.0 | 2.42 Comm | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.06 Other | | 0.00194 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16687 -515.85001 -515.85001 -36.618324 325.5081 -244.82035 -190.54272 -515.85001 0 16689 -515.85005 -515.85005 93.686692 -70.066836 150.91677 200.21014 -515.85005 0 Loop time of 0.052213 on 1 procs for 2 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 = -515.850014865 -515.850052398 -515.850052398 Force two-norm initial, final = 0.436385 0.325841 Force max component initial, final = 0.257218 0.158216 Final line search alpha, max atom move = 1.13306e-07 1.79268e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048396 | 0.048396 | 0.048396 | 0.0 | 92.69 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 1.46 Comm | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.002286 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16689 -515.85933 -515.85933 103.95481 295.29978 -58.329342 74.894004 -515.85933 0 16690 -515.85933 -515.85933 103.95481 295.29978 -58.329342 74.894004 -515.85933 0 Loop time of 0.0303249 on 1 procs for 1 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.859331205 -515.859331205 -515.859331205 Force two-norm initial, final = 0.36614 0.36614 Force max component initial, final = 0.23333 0.23333 Final line search alpha, max atom move = 8.17448e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028364 | 0.028364 | 0.028364 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.05 Other | | 0.00146 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16690 -515.84207 -515.84207 178.62292 595.65117 -240.44953 180.66711 -515.84207 0 16691 -515.84207 -515.84207 178.62292 595.65117 -240.44953 180.66711 -515.84207 0 Loop time of 0.0418959 on 1 procs for 1 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.842073245 -515.842073245 -515.842073245 Force two-norm initial, final = 0.577332 0.577332 Force max component initial, final = 0.470651 0.470651 Final line search alpha, max atom move = 2.02629e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039951 | 0.039951 | 0.039951 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.05 Other | | 0.001451 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16691 -515.79625 -515.79625 317.85731 799.52731 -398.04554 552.09017 -515.79625 0 16692 -515.79625 -515.79625 317.85731 799.52731 -398.04554 552.09017 -515.79625 0 Loop time of 0.0302999 on 1 procs for 1 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 = -515.796251921 -515.796251921 -515.796251921 Force two-norm initial, final = 0.847866 0.847866 Force max component initial, final = 0.631742 0.631742 Final line search alpha, max atom move = 1.50959e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028416 | 0.028416 | 0.028416 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.06 Other | | 0.001392 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16692 -515.7218 -515.7218 530.18379 902.73721 -525.87099 1213.6852 -515.7218 0 16695 -515.72188 -515.72188 57.720751 95.442329 123.11507 -45.395141 -515.72188 0 Loop time of 0.0521638 on 1 procs for 3 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 = -515.721804235 -515.721882132 -515.721882132 Force two-norm initial, final = 1.29117 0.281066 Force max component initial, final = 0.958987 0.0973476 Final line search alpha, max atom move = 9.4627e-08 9.21172e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048556 | 0.048556 | 0.048556 | 0.0 | 93.08 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 1.48 Comm | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.06 Other | | 0.002095 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16695 -515.62085 -515.62085 355.79495 111.08206 34.777297 921.52549 -515.62085 0 16700 -515.62792 -515.62792 -8.9394519 -89.63084 166.46147 -103.64898 -515.62792 0 16702 -515.628 -515.628 19.499149 23.567281 -33.370278 68.300444 -515.628 0 Loop time of 0.061753 on 1 procs for 7 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.620853116 -515.627995228 -515.627995228 Force two-norm initial, final = 0.897872 0.110901 Force max component initial, final = 0.728336 0.0539813 Final line search alpha, max atom move = 7.49019e-07 4.0433e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042615 | 0.042615 | 0.042615 | 0.0 | 69.01 Neigh | 0.0034709 | 0.0034709 | 0.0034709 | 0.0 | 5.62 Comm | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 1.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.03 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Other | | 0.01462 | | | 23.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 9 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16702 -515.51303 -515.51303 372.18102 -37.141836 -77.828644 1231.5136 -515.51303 0 16711 -515.51938 -515.51938 667.76501 503.239 438.13034 1061.9257 -515.51938 0 Loop time of 0.076812 on 1 procs for 9 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 = -515.51302952 -515.519377383 -515.519377383 Force two-norm initial, final = 1.04737 0.996335 Force max component initial, final = 0.973589 0.839334 Final line search alpha, max atom move = 1.19033e-08 9.99085e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049229 | 0.049229 | 0.049229 | 0.0 | 64.09 Neigh | 0.022753 | 0.022753 | 0.022753 | 0.0 | 29.62 Comm | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.05 Other | | 0.003335 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16711 -515.39551 -515.39551 1039.9374 350.12073 415.65068 2354.0407 -515.39551 0 16720 -515.4043 -515.4043 504.17701 192.18173 793.7811 526.56819 -515.4043 0 Loop time of 0.0787611 on 1 procs for 9 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 = -515.395507435 -515.404295096 -515.404295096 Force two-norm initial, final = 1.96423 0.782743 Force max component initial, final = 1.8609 0.627883 Final line search alpha, max atom move = 1.68283e-08 1.05662e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06833 | 0.06833 | 0.06833 | 0.0 | 86.76 Neigh | 0.0060313 | 0.0060313 | 0.0060313 | 0.0 | 7.66 Comm | 0.001374 | 0.001374 | 0.001374 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.05 Other | | 0.002984 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16720 -515.27815 -515.27815 860.04337 -52.836416 780.40286 1852.5637 -515.27815 0 16732 -515.2887 -515.2887 130.47817 181.21077 125.87511 84.348625 -515.2887 0 Loop time of 0.0813079 on 1 procs for 12 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 = -515.278149789 -515.288695501 -515.288695501 Force two-norm initial, final = 1.66879 0.273725 Force max component initial, final = 1.46508 0.143425 Final line search alpha, max atom move = 1.38152e-07 1.98144e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055794 | 0.055794 | 0.055794 | 0.0 | 68.62 Neigh | 0.021173 | 0.021173 | 0.021173 | 0.0 | 26.04 Comm | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.05 Other | | 0.003011 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16732 -515.16504 -515.16504 451.84391 -129.12846 111.9137 1372.7465 -515.16504 0 16744 -515.17645 -515.17645 270.00817 112.01453 246.47299 451.53698 -515.17645 0 Loop time of 0.0898211 on 1 procs for 12 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 = -515.165037538 -515.176450069 -515.176450069 Force two-norm initial, final = 1.22035 0.469888 Force max component initial, final = 1.0862 0.357253 Final line search alpha, max atom move = 4.53579e-08 1.62042e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060307 | 0.060307 | 0.060307 | 0.0 | 67.14 Neigh | 0.0077994 | 0.0077994 | 0.0077994 | 0.0 | 8.68 Comm | 0.017902 | 0.017902 | 0.017902 | 0.0 | 19.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.05 Other | | 0.003765 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16744 -515.05982 -515.05982 574.02491 -184.44744 243.26381 1663.2584 -515.05982 0 16765 -515.07552 -515.07552 60.971324 -64.508627 51.100452 196.32215 -515.07552 0 Loop time of 0.134948 on 1 procs for 21 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.05981873 -515.075518456 -515.075518456 Force two-norm initial, final = 1.43755 0.193025 Force max component initial, final = 1.31637 0.155381 Final line search alpha, max atom move = 2.45506e-07 3.8147e-08 Iterations, force evaluations = 21 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11527 | 0.11527 | 0.11527 | 0.0 | 85.42 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 9.21 Comm | 0.0023756 | 0.0023756 | 0.0023756 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.04 Other | | 0.004818 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16765 -514.97463 -514.97463 364.44221 -240.5424 63.052872 1270.8162 -514.97463 0 16785 -514.98544 -514.98544 113.71455 121.24777 84.110182 135.78571 -514.98544 0 Loop time of 0.092926 on 1 procs for 20 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 = -514.974634479 -514.985437951 -514.985437951 Force two-norm initial, final = 1.07722 0.206521 Force max component initial, final = 1.00626 0.10751 Final line search alpha, max atom move = 2.5199e-07 2.70916e-08 Iterations, force evaluations = 20 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079111 | 0.079111 | 0.079111 | 0.0 | 85.13 Neigh | 0.0082221 | 0.0082221 | 0.0082221 | 0.0 | 8.85 Comm | 0.001765 | 0.001765 | 0.001765 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.04 Other | | 0.003789 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16785 -514.90325 -514.90325 429.74948 96.414006 115.70276 1077.1317 -514.90325 0 16800 -514.90706 -514.90706 1.9768945 34.763899 23.749007 -52.582222 -514.90706 0 16808 -514.90819 -514.90819 118.90208 308.59248 -14.079623 62.193373 -514.90819 0 Loop time of 0.0885708 on 1 procs for 23 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 = -514.903245291 -514.908189987 -514.908189987 Force two-norm initial, final = 0.91787 0.297106 Force max component initial, final = 0.853208 0.244539 Final line search alpha, max atom move = 7.79976e-08 1.90735e-08 Iterations, force evaluations = 23 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072312 | 0.072312 | 0.072312 | 0.0 | 81.64 Neigh | 0.010281 | 0.010281 | 0.010281 | 0.0 | 11.61 Comm | 0.0019839 | 0.0019839 | 0.0019839 | 0.0 | 2.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.04 Other | | 0.003937 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200 ave 4200 max 4200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16808 -514.84401 -514.84401 411.77968 353.77947 27.952602 853.60698 -514.84401 0 16815 -514.84695 -514.84695 102.47571 6.7234335 90.760472 209.94324 -514.84695 0 Loop time of 0.0541968 on 1 procs for 7 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 = -514.844009958 -514.846948434 -514.846948434 Force two-norm initial, final = 0.803021 0.207241 Force max component initial, final = 0.676349 0.166361 Final line search alpha, max atom move = 2.29302e-07 3.8147e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048281 | 0.048281 | 0.048281 | 0.0 | 89.08 Neigh | 0.002754 | 0.002754 | 0.002754 | 0.0 | 5.08 Comm | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.002223 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16815 -514.80216 -514.80216 331.75169 59.364118 131.62972 804.26124 -514.80216 0 16845 -514.8099 -514.8099 237.17664 76.051565 266.12218 369.35618 -514.8099 0 Loop time of 0.108866 on 1 procs for 30 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.802159723 -514.809896919 -514.809896919 Force two-norm initial, final = 0.67911 0.394201 Force max component initial, final = 0.637413 0.292749 Final line search alpha, max atom move = 6.3668e-08 1.86388e-08 Iterations, force evaluations = 30 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07875 | 0.07875 | 0.07875 | 0.0 | 72.34 Neigh | 0.024317 | 0.024317 | 0.024317 | 0.0 | 22.34 Comm | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.05 Other | | 0.003879 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16845 -514.78615 -514.78615 380.54444 117.50092 293.48536 730.64706 -514.78615 0 16854 -514.78764 -514.78764 346.11839 609.39132 53.731188 375.23266 -514.78764 0 Loop time of 0.099457 on 1 procs for 9 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 = -514.786153235 -514.787643668 -514.787643668 Force two-norm initial, final = 0.656014 0.572471 Force max component initial, final = 0.579249 0.483256 Final line search alpha, max atom move = 2.46669e-08 1.19204e-08 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077228 | 0.077228 | 0.077228 | 0.0 | 77.65 Neigh | 0.018014 | 0.018014 | 0.018014 | 0.0 | 18.11 Comm | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.04 Other | | 0.003073 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16854 -514.78138 -514.78138 395.52396 632.58271 53.372895 500.61628 -514.78138 0 16855 -514.78138 -514.78138 395.52396 632.58271 53.372895 500.61628 -514.78138 0 Loop time of 0.02914 on 1 procs for 1 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 = -514.781379008 -514.781379008 -514.781379008 Force two-norm initial, final = 0.644549 0.644549 Force max component initial, final = 0.501537 0.501537 Final line search alpha, max atom move = 1.9015e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027029 | 0.027029 | 0.027029 | 0.0 | 92.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.001562 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16855 -514.79217 -514.79217 347.83992 637.95381 22.092338 383.4736 -514.79217 0 16856 -514.79217 -514.79217 347.83992 637.95381 22.092338 383.4736 -514.79217 0 Loop time of 0.048192 on 1 procs for 1 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.792172901 -514.792172901 -514.792172901 Force two-norm initial, final = 0.593878 0.593878 Force max component initial, final = 0.505795 0.505795 Final line search alpha, max atom move = 1.8855e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029717 | 0.029717 | 0.029717 | 0.0 | 61.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.05 Other | | 0.01789 | | | 37.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16856 -514.81963 -514.81963 203.07732 620.72698 -34.696487 23.20147 -514.81963 0 16860 -514.81966 -514.81966 60.868348 336.22257 -107.27682 -46.340706 -514.81966 0 Loop time of 0.0572779 on 1 procs for 4 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 = -514.819629807 -514.819660748 -514.819660748 Force two-norm initial, final = 0.509454 0.309174 Force max component initial, final = 0.492137 0.266567 Final line search alpha, max atom move = 7.15524e-08 1.90735e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053607 | 0.053607 | 0.053607 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Other | | 0.002777 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16860 -514.86266 -514.86266 -171.9246 291.74518 -176.61992 -630.89906 -514.86266 0 16862 -514.8628 -514.8628 203.17133 233.04445 155.16374 221.30581 -514.8628 0 Loop time of 0.06443 on 1 procs for 2 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.862664318 -514.862802419 -514.862802419 Force two-norm initial, final = 0.629695 0.390598 Force max component initial, final = 0.500242 0.184718 Final line search alpha, max atom move = 7.1284e-08 1.31675e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060605 | 0.060605 | 0.060605 | 0.0 | 94.06 Neigh | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 1.31 Comm | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Other | | 0.002223 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16862 -514.91956 -514.91956 -95.755766 177.05368 85.926702 -550.24769 -514.91956 0 16895 -514.93043 -514.93043 19.15812 -53.127413 97.148272 13.453501 -514.93043 0 Loop time of 0.159961 on 1 procs for 33 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 = -514.91955779 -514.930430715 -514.930430715 Force two-norm initial, final = 0.656046 0.101585 Force max component initial, final = 0.436198 0.0769922 Final line search alpha, max atom move = 9.90931e-07 7.62939e-08 Iterations, force evaluations = 33 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10922 | 0.10922 | 0.10922 | 0.0 | 68.28 Neigh | 0.029169 | 0.029169 | 0.029169 | 0.0 | 18.24 Comm | 0.0030606 | 0.0030606 | 0.0030606 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.04 Other | | 0.01844 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16895 -515.0076 -515.0076 -312.24758 -27.75138 43.333132 -952.3245 -515.0076 0 16897 -515.00791 -515.00791 225.31486 275.15503 296.85581 103.93374 -515.00791 0 Loop time of 0.0308399 on 1 procs for 2 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.007601047 -515.007906887 -515.007906887 Force two-norm initial, final = 0.807145 0.435685 Force max component initial, final = 0.754663 0.235165 Final line search alpha, max atom move = 3.90781e-08 9.1898e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028049 | 0.028049 | 0.028049 | 0.0 | 90.95 Neigh | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 2.51 Comm | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.001442 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16897 -515.09186 -515.09186 -89.978588 397.76777 258.61615 -926.31968 -515.09186 0 16900 -515.09529 -515.09529 1678.3441 1870.3795 2055.0109 1109.642 -515.09529 0 16909 -515.10521 -515.10521 567.15154 617.3029 679.83225 404.31949 -515.10521 0 Loop time of 0.0672159 on 1 procs for 12 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 = -515.091860244 -515.105205565 -515.105205565 Force two-norm initial, final = 0.988179 0.808676 Force max component initial, final = 0.733827 0.53831 Final line search alpha, max atom move = 1.6814e-08 9.05113e-09 Iterations, force evaluations = 12 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04185 | 0.04185 | 0.04185 | 0.0 | 62.26 Neigh | 0.021562 | 0.021562 | 0.021562 | 0.0 | 32.08 Comm | 0.001235 | 0.001235 | 0.001235 | 0.0 | 1.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.05 Other | | 0.002514 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16909 -515.20185 -515.20185 253.44588 851.3054 660.69847 -751.66623 -515.20185 0 16936 -515.21459 -515.21459 17.32367 277.71549 -119.49681 -106.24767 -515.21459 0 Loop time of 0.110913 on 1 procs for 27 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 = -515.20185481 -515.214594671 -515.214594671 Force two-norm initial, final = 1.11432 0.299762 Force max component initial, final = 0.673987 0.219814 Final line search alpha, max atom move = 1.36695e-07 3.00473e-08 Iterations, force evaluations = 27 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079938 | 0.079938 | 0.079938 | 0.0 | 72.07 Neigh | 0.024615 | 0.024615 | 0.024615 | 0.0 | 22.19 Comm | 0.002023 | 0.002023 | 0.002023 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.05 Other | | 0.004277 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 22 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16936 -515.32011 -515.32011 -328.20678 525.00767 -124.52659 -1385.1014 -515.32011 0 16938 -515.32064 -515.32064 347.80683 434.17944 287.01157 322.2295 -515.32064 0 Loop time of 0.045876 on 1 procs for 2 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.320114986 -515.320638184 -515.320638184 Force two-norm initial, final = 1.25738 0.655884 Force max component initial, final = 1.09645 0.343491 Final line search alpha, max atom move = 2.1337e-08 7.32908e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042722 | 0.042722 | 0.042722 | 0.0 | 93.12 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 1.67 Comm | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.05 Other | | 0.00168 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16938 -515.41901 -515.41901 -13.225939 600.15474 287.73606 -927.56862 -515.41901 0 16944 -515.43918 -515.43918 235.74377 173.93724 295.05675 238.23732 -515.43918 0 Loop time of 0.0643768 on 1 procs for 6 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 = -515.419012966 -515.439184448 -515.439184448 Force two-norm initial, final = 1.16992 0.426312 Force max component initial, final = 0.733979 0.233415 Final line search alpha, max atom move = 3.5294e-08 8.23816e-09 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042811 | 0.042811 | 0.042811 | 0.0 | 66.50 Neigh | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 1.88 Comm | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.05 Other | | 0.0193 | | | 29.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16944 -515.54216 -515.54216 -185.22042 241.51196 303.39149 -1100.5647 -515.54216 0 16947 -515.54261 -515.54261 247.99329 176.27306 176.60445 391.10235 -515.54261 0 Loop time of 0.055398 on 1 procs for 3 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.542161367 -515.542609043 -515.542609043 Force two-norm initial, final = 1.03948 0.603219 Force max component initial, final = 0.87055 0.309444 Final line search alpha, max atom move = 3.0819e-08 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050962 | 0.050962 | 0.050962 | 0.0 | 91.99 Neigh | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 3.05 Comm | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.04 Other | | 0.001972 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16947 -515.63147 -515.63147 -159.2216 135.04053 197.12228 -809.82761 -515.63147 0 16953 -515.65979 -515.65979 69.714148 223.10282 244.46881 -258.42919 -515.65979 0 Loop time of 0.0557139 on 1 procs for 6 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 = -515.631465878 -515.65978927 -515.65978927 Force two-norm initial, final = 0.992377 0.485234 Force max component initial, final = 0.640412 0.204349 Final line search alpha, max atom move = 2.80505e-08 5.73209e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050375 | 0.050375 | 0.050375 | 0.0 | 90.42 Neigh | 0.0021601 | 0.0021601 | 0.0021601 | 0.0 | 3.88 Comm | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Other | | 0.002262 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16953 -515.74607 -515.74607 -325.15813 114.86011 308.13901 -1398.4735 -515.74607 0 16956 -515.74653 -515.74653 341.04353 334.21338 366.18726 322.72996 -515.74653 0 Loop time of 0.0580361 on 1 procs for 3 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 = -515.746073697 -515.746530412 -515.746530412 Force two-norm initial, final = 1.23025 0.667111 Force max component initial, final = 1.10546 0.289314 Final line search alpha, max atom move = 1.64816e-08 4.76837e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051996 | 0.051996 | 0.051996 | 0.0 | 89.59 Neigh | 0.0023711 | 0.0023711 | 0.0023711 | 0.0 | 4.09 Comm | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.06 Other | | 0.002622 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16956 -515.80956 -515.80956 27.006511 149.4354 465.69696 -534.11283 -515.80956 0 16991 -515.87646 -515.87646 297.54919 528.07335 329.30291 35.271316 -515.87646 0 Loop time of 0.137224 on 1 procs for 35 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 = -515.809558995 -515.876459897 -515.876459897 Force two-norm initial, final = 0.846373 0.549727 Force max component initial, final = 0.422041 0.417038 Final line search alpha, max atom move = 2.28927e-08 9.54713e-09 Iterations, force evaluations = 35 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10234 | 0.10234 | 0.10234 | 0.0 | 74.58 Neigh | 0.026631 | 0.026631 | 0.026631 | 0.0 | 19.41 Comm | 0.0024769 | 0.0024769 | 0.0024769 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.04 Other | | 0.005715 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16991 -515.92582 -515.92582 81.258866 269.36619 504.50797 -530.09756 -515.92582 0 17000 -515.93155 -515.93155 -275.62377 452.5731 -1101.4227 -178.02172 -515.93155 0 17002 -515.93203 -515.93203 292.85644 475.39903 110.74417 292.42612 -515.93203 0 Loop time of 0.0774121 on 1 procs for 11 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.925824996 -515.932033412 -515.932033412 Force two-norm initial, final = 0.696886 0.467206 Force max component initial, final = 0.41862 0.375378 Final line search alpha, max atom move = 4.29974e-08 1.61403e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068397 | 0.068397 | 0.068397 | 0.0 | 88.35 Neigh | 0.0051577 | 0.0051577 | 0.0051577 | 0.0 | 6.66 Comm | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 1.60 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Other | | 0.002568 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17002 -515.94948 -515.94948 180.78348 112.21918 329.74168 100.38958 -515.94948 0 17003 -515.94948 -515.94948 180.78348 112.21918 329.74168 100.38958 -515.94948 0 Loop time of 0.0355179 on 1 procs for 1 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.949477231 -515.949477231 -515.949477231 Force two-norm initial, final = 0.32355 0.32355 Force max component initial, final = 0.260353 0.260353 Final line search alpha, max atom move = 7.326e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032968 | 0.032968 | 0.032968 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.001891 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17003 -515.93483 -515.93483 170.25615 -320.62342 586.3502 245.04166 -515.93483 0 17004 -515.93483 -515.93483 170.25615 -320.62342 586.3502 245.04166 -515.93483 0 Loop time of 0.0405459 on 1 procs for 1 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 = -515.934828149 -515.934828149 -515.934828149 Force two-norm initial, final = 0.576777 0.576777 Force max component initial, final = 0.462963 0.462963 Final line search alpha, max atom move = 2.05994e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0379 | 0.0379 | 0.0379 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.002009 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17004 -515.89325 -515.89325 265.32396 -768.30525 888.89492 675.38221 -515.89325 0 17008 -515.89355 -515.89355 88.266662 -57.802465 36.886475 285.71598 -515.89355 0 Loop time of 0.0356231 on 1 procs for 4 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.893254466 -515.893553143 -515.893553143 Force two-norm initial, final = 1.0782 0.265607 Force max component initial, final = 0.701843 0.225588 Final line search alpha, max atom move = 1.29689e-07 2.92563e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032654 | 0.032654 | 0.032654 | 0.0 | 91.67 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 2.15 Comm | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.05 Other | | 0.001585 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17008 -515.94929 -515.94929 -120.8631 -108.70483 40.220324 -294.10478 -515.94929 0 17010 -515.94935 -515.94935 108.95951 98.54253 140.86732 87.468692 -515.94935 0 Loop time of 0.0508969 on 1 procs for 2 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 = -515.949294744 -515.949353023 -515.949353023 Force two-norm initial, final = 0.289971 0.211687 Force max component initial, final = 0.23224 0.11122 Final line search alpha, max atom move = 1.4995e-07 1.66774e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047284 | 0.047284 | 0.047284 | 0.0 | 92.90 Neigh | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 1.49 Comm | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.04 Other | | 0.002103 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17010 -515.89663 -515.89663 280.22683 -302.75555 511.96272 631.47333 -515.89663 0 17013 -515.89674 -515.89674 116.18771 71.924154 159.05429 117.58469 -515.89674 0 Loop time of 0.0539188 on 1 procs for 3 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 = -515.896629697 -515.896742191 -515.896742191 Force two-norm initial, final = 0.696346 0.207656 Force max component initial, final = 0.498578 0.125575 Final line search alpha, max atom move = 1.43127e-07 1.79731e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050174 | 0.050174 | 0.050174 | 0.0 | 93.05 Neigh | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 2.01 Comm | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.04 Other | | 0.001952 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17013 -515.83236 -515.83236 373.18868 -227.74991 540.24022 807.07571 -515.83236 0 17025 -515.83574 -515.83574 40.012501 37.825345 -11.886634 94.098792 -515.83574 0 Loop time of 0.0583529 on 1 procs for 12 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 = -515.832361158 -515.835736893 -515.835736893 Force two-norm initial, final = 0.827258 0.134675 Force max component initial, final = 0.637283 0.0743022 Final line search alpha, max atom move = 6.71436e-07 4.98892e-08 Iterations, force evaluations = 12 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050532 | 0.050532 | 0.050532 | 0.0 | 86.60 Neigh | 0.0044811 | 0.0044811 | 0.0044811 | 0.0 | 7.68 Comm | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.04 Other | | 0.002256 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17025 -515.77128 -515.77128 346.02481 -132.51658 331.71805 838.87295 -515.77128 0 17037 -515.77412 -515.77412 85.707994 116.41774 86.353446 54.352797 -515.77412 0 Loop time of 0.062211 on 1 procs for 12 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 = -515.771279403 -515.774120987 -515.774120987 Force two-norm initial, final = 0.764524 0.167908 Force max component initial, final = 0.662534 0.0919746 Final line search alpha, max atom move = 4.0189e-07 3.69637e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042645 | 0.042645 | 0.042645 | 0.0 | 68.55 Neigh | 0.0031521 | 0.0031521 | 0.0031521 | 0.0 | 5.07 Comm | 0.013349 | 0.013349 | 0.013349 | 0.0 | 21.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.003033 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17037 -515.71658 -515.71658 387.17792 18.573904 369.1192 773.84065 -515.71658 0 17039 -515.71658 -515.71658 322.06854 -20.40528 307.75329 678.85761 -515.71658 0 Loop time of 0.0567141 on 1 procs for 2 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.716575572 -515.716576063 -515.716576063 Force two-norm initial, final = 0.724255 0.642261 Force max component initial, final = 0.611279 0.536256 Final line search alpha, max atom move = 1.77839e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035846 | 0.035846 | 0.035846 | 0.0 | 63.21 Neigh | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 3.17 Comm | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Other | | 0.01824 | | | 32.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17039 -515.66816 -515.66816 577.98248 -106.75322 525.25897 1315.4417 -515.66816 0 17046 -515.67289 -515.67289 20.745505 -50.012552 123.2547 -11.005631 -515.67289 0 Loop time of 0.078624 on 1 procs for 7 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 = -515.668157476 -515.672891466 -515.672891466 Force two-norm initial, final = 1.18855 0.194301 Force max component initial, final = 1.03914 0.0974004 Final line search alpha, max atom move = 2.12381e-07 2.0686e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070159 | 0.070159 | 0.070159 | 0.0 | 89.23 Neigh | 0.0041459 | 0.0041459 | 0.0041459 | 0.0 | 5.27 Comm | 0.001205 | 0.001205 | 0.001205 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.05 Other | | 0.003075 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17046 -515.63921 -515.63921 211.58775 -117.43172 259.85596 492.33901 -515.63921 0 17047 -515.63921 -515.63921 211.58775 -117.43172 259.85596 492.33901 -515.63921 0 Loop time of 0.0336559 on 1 procs for 1 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 = -515.639213911 -515.639213911 -515.639213911 Force two-norm initial, final = 0.485461 0.485461 Force max component initial, final = 0.389075 0.389075 Final line search alpha, max atom move = 4.90227e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030509 | 0.030509 | 0.030509 | 0.0 | 90.65 Neigh | 0.001209 | 0.001209 | 0.001209 | 0.0 | 3.59 Comm | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.07 Other | | 0.001388 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17047 -515.61847 -515.61847 346.65196 -152.50379 330.77118 861.6885 -515.61847 0 17048 -515.61847 -515.61847 346.65196 -152.50379 330.77118 861.6885 -515.61847 0 Loop time of 0.050946 on 1 procs for 1 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.618473135 -515.618473135 -515.618473135 Force two-norm initial, final = 0.77135 0.77135 Force max component initial, final = 0.680956 0.680956 Final line search alpha, max atom move = 1.40049e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047235 | 0.047235 | 0.047235 | 0.0 | 92.71 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 1.57 Comm | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Other | | 0.002187 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17048 -515.61171 -515.61171 426.39312 -136.77225 333.94029 1082.0113 -515.61171 0 17052 -515.61185 -515.61185 114.51503 290.16568 156.53491 -103.1555 -515.61185 0 Loop time of 0.0540762 on 1 procs for 4 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.611711813 -515.611854867 -515.611854867 Force two-norm initial, final = 0.932434 0.361261 Force max component initial, final = 0.855068 0.229409 Final line search alpha, max atom move = 5.27639e-08 1.21045e-08 Iterations, force evaluations = 4 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048647 | 0.048647 | 0.048647 | 0.0 | 89.96 Neigh | 0.0023911 | 0.0023911 | 0.0023911 | 0.0 | 4.42 Comm | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Other | | 0.002172 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17052 -515.61935 -515.61935 138.22047 355.42451 93.485409 -34.248498 -515.61935 0 17053 -515.61935 -515.61935 138.22047 355.42451 93.485409 -34.248498 -515.61935 0 Loop time of 0.036865 on 1 procs for 1 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 = -515.619346083 -515.619346083 -515.619346083 Force two-norm initial, final = 0.375228 0.375228 Force max component initial, final = 0.280928 0.280928 Final line search alpha, max atom move = 6.78945e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034472 | 0.034472 | 0.034472 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.06 Other | | 0.001793 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17053 -515.64054 -515.64054 96.513293 445.81811 -36.825807 -119.45242 -515.64054 0 17058 -515.64367 -515.64367 461.02239 875.82004 621.98269 -114.73557 -515.64367 0 Loop time of 0.0535629 on 1 procs for 5 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.640535826 -515.643674328 -515.643674328 Force two-norm initial, final = 0.435316 0.874213 Force max component initial, final = 0.352375 0.692189 Final line search alpha, max atom move = 1.40542e-08 9.72819e-09 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036423 | 0.036423 | 0.036423 | 0.0 | 68.00 Neigh | 0.014053 | 0.014053 | 0.014053 | 0.0 | 26.24 Comm | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.04 Other | | 0.002234 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 3 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17058 -515.6774 -515.6774 346.78765 965.37053 423.16701 -348.17459 -515.6774 0 17060 -515.67742 -515.67742 191.2625 692.78344 239.56506 -358.56101 -515.67742 0 Loop time of 0.0486841 on 1 procs for 2 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.67740319 -515.677417835 -515.677417835 Force two-norm initial, final = 0.888681 0.660345 Force max component initial, final = 0.762903 0.547489 Final line search alpha, max atom move = 1.74191e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046102 | 0.046102 | 0.046102 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.04 Other | | 0.001975 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17060 -515.72082 -515.72082 19.914056 791.85915 -19.425959 -712.69103 -515.72082 0 17064 -515.72121 -515.72121 236.31876 70.0747 472.01975 166.86184 -515.72121 0 Loop time of 0.037509 on 1 procs for 4 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 = -515.720822968 -515.721209349 -515.721209349 Force two-norm initial, final = 0.86395 0.440257 Force max component initial, final = 0.625837 0.373088 Final line search alpha, max atom move = 5.11233e-08 1.90735e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033524 | 0.033524 | 0.033524 | 0.0 | 89.38 Neigh | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 4.13 Comm | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.04 Other | | 0.001742 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17064 -515.7701 -515.7701 45.522199 220.70358 170.52146 -254.65844 -515.7701 0 17065 -515.7701 -515.7701 45.522199 220.70358 170.52146 -254.65844 -515.7701 0 Loop time of 0.0256531 on 1 procs for 1 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 = -515.770104922 -515.770104922 -515.770104922 Force two-norm initial, final = 0.426989 0.426989 Force max component initial, final = 0.201241 0.201241 Final line search alpha, max atom move = 4.73897e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021349 | 0.021349 | 0.021349 | 0.0 | 83.22 Neigh | 0.001225 | 0.001225 | 0.001225 | 0.0 | 4.78 Comm | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002246 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17065 -515.81774 -515.81774 -118.93695 461.41852 -144.5497 -673.67967 -515.81774 0 17067 -515.81795 -515.81795 229.92 83.857748 161.69679 444.20547 -515.81795 0 Loop time of 0.024143 on 1 procs for 2 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 = -515.817736408 -515.817952102 -515.817952102 Force two-norm initial, final = 0.785028 0.572906 Force max component initial, final = 0.532368 0.351092 Final line search alpha, max atom move = 3.73121e-08 1.31e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020009 | 0.020009 | 0.020009 | 0.0 | 82.88 Neigh | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 4.76 Comm | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.14 Other | | 0.002194 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17067 -515.85656 -515.85656 124.03792 412.38162 -137.96471 97.696857 -515.85656 0 17074 -515.86643 -515.86643 64.969443 211.07068 -81.736526 65.574171 -515.86643 0 Loop time of 0.0272231 on 1 procs for 7 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 = -515.856564785 -515.866434797 -515.866434797 Force two-norm initial, final = 0.636442 0.238841 Force max component initial, final = 0.325814 0.16674 Final line search alpha, max atom move = 1.24956e-07 2.08351e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023943 | 0.023943 | 0.023943 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.09 Other | | 0.002492 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17074 -515.89002 -515.89002 30.803146 632.96036 -379.95938 -160.59155 -515.89002 0 17079 -515.89185 -515.89185 403.21589 638.47547 850.70741 -279.53522 -515.89185 0 Loop time of 0.0295191 on 1 procs for 5 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 = -515.890019097 -515.891851324 -515.891851324 Force two-norm initial, final = 0.621034 0.873716 Force max component initial, final = 0.500054 0.672232 Final line search alpha, max atom move = 1.4197e-08 9.54371e-09 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024832 | 0.024832 | 0.024832 | 0.0 | 84.12 Neigh | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 3.33 Comm | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.22 Other | | 0.002752 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17079 -515.89044 -515.89044 436.98029 1041.2448 581.28326 -311.58719 -515.89044 0 17080 -515.89044 -515.89044 436.98029 1041.2448 581.28326 -311.58719 -515.89044 0 Loop time of 0.0185361 on 1 procs for 1 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.890435693 -515.890435693 -515.890435693 Force two-norm initial, final = 0.97778 0.97778 Force max component initial, final = 0.822392 0.822392 Final line search alpha, max atom move = 1.15963e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016473 | 0.016473 | 0.016473 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.08 Other | | 0.001539 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17080 -515.85915 -515.85915 543.72282 1367.3345 350.43638 -86.602458 -515.85915 0 17084 -515.85917 -515.85917 25.776495 416.16267 -104.24494 -234.58824 -515.85917 0 Loop time of 0.0388818 on 1 procs for 4 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.859147306 -515.859168291 -515.859168291 Force two-norm initial, final = 1.12367 0.405117 Force max component initial, final = 1.07994 0.32869 Final line search alpha, max atom move = 5.80288e-08 1.90735e-08 Iterations, force evaluations = 4 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034361 | 0.034361 | 0.034361 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.09 Other | | 0.003406 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17084 -515.79639 -515.79639 211.04168 645.14673 -299.87644 287.85474 -515.79639 0 17085 -515.79639 -515.79639 211.04168 645.14673 -299.87644 287.85474 -515.79639 0 Loop time of 0.023509 on 1 procs for 1 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.796385919 -515.796385919 -515.796385919 Force two-norm initial, final = 0.666676 0.666676 Force max component initial, final = 0.509694 0.509694 Final line search alpha, max atom move = 1.87107e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020553 | 0.020553 | 0.020553 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007 | 0.0007 | 0.0007 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.11 Other | | 0.00223 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17085 -515.70229 -515.70229 485.34732 772.80649 -456.42378 1139.6592 -515.70229 0 17095 -515.71264 -515.71264 65.138377 45.236637 330.3143 -180.1358 -515.71264 0 Loop time of 0.029691 on 1 procs for 10 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 = -515.702289036 -515.712635054 -515.712635054 Force two-norm initial, final = 1.2694 0.316953 Force max component initial, final = 0.90038 0.261155 Final line search alpha, max atom move = 7.10158e-08 1.85461e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024969 | 0.024969 | 0.024969 | 0.0 | 84.10 Neigh | 0.001159 | 0.001159 | 0.001159 | 0.0 | 3.90 Comm | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.09 Other | | 0.002649 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17095 -515.60368 -515.60368 402.79714 88.503216 241.86568 878.02253 -515.60368 0 17096 -515.60368 -515.60368 402.79714 88.503216 241.86568 878.02253 -515.60368 0 Loop time of 0.0209332 on 1 procs for 1 steps with 116 atoms 114.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.603676565 -515.603676565 -515.603676565 Force two-norm initial, final = 0.783106 0.783106 Force max component initial, final = 0.693933 0.693933 Final line search alpha, max atom move = 1.3743e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017666 | 0.017666 | 0.017666 | 0.0 | 84.39 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 3.67 Comm | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.001809 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17096 -515.47181 -515.47181 809.97021 29.387046 181.72572 2218.7979 -515.47181 0 17100 -515.48209 -515.48209 -2305.6544 -3468.1744 -3836.956 388.16711 -515.48209 0 17105 -515.49068 -515.49068 655.62398 767.21775 485.93494 713.71926 -515.49068 0 Loop time of 0.035527 on 1 procs for 9 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.471805416 -515.490684446 -515.490684446 Force two-norm initial, final = 1.89348 0.936002 Force max component initial, final = 1.7536 0.606727 Final line search alpha, max atom move = 7.61757e-09 4.62178e-09 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025985 | 0.025985 | 0.025985 | 0.0 | 73.14 Neigh | 0.0055199 | 0.0055199 | 0.0055199 | 0.0 | 15.54 Comm | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 3.44 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.09 Other | | 0.002748 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17105 -515.35759 -515.35759 1053.8045 607.0027 453.6969 2100.714 -515.35759 0 17115 -515.37142 -515.37142 227.21887 64.450413 105.09471 512.1115 -515.37142 0 Loop time of 0.038728 on 1 procs for 10 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.357586247 -515.371418456 -515.371418456 Force two-norm initial, final = 1.85848 0.475052 Force max component initial, final = 1.66068 0.404891 Final line search alpha, max atom move = 4.71077e-08 1.90735e-08 Iterations, force evaluations = 10 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026085 | 0.026085 | 0.026085 | 0.0 | 67.35 Neigh | 0.0082231 | 0.0082231 | 0.0082231 | 0.0 | 21.23 Comm | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 3.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.09 Other | | 0.002936 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17115 -515.23878 -515.23878 593.27416 -197.4319 79.651677 1897.6027 -515.23878 0 17136 -515.2603 -515.2603 90.155763 104.34583 116.64085 49.480612 -515.2603 0 Loop time of 0.0478919 on 1 procs for 21 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 = -515.238778166 -515.260297352 -515.260297352 Force two-norm initial, final = 1.6233 0.183131 Force max component initial, final = 1.50101 0.0923057 Final line search alpha, max atom move = 1.87266e-07 1.72857e-08 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034306 | 0.034306 | 0.034306 | 0.0 | 71.63 Neigh | 0.0080247 | 0.0080247 | 0.0080247 | 0.0 | 16.76 Comm | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.09 Other | | 0.003756 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17136 -515.13969 -515.13969 398.95208 -200.24033 106.55569 1290.5409 -515.13969 0 17148 -515.146 -515.146 112.49411 112.94608 109.27353 115.2627 -515.146 0 Loop time of 0.0411899 on 1 procs for 12 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.139685072 -515.146002419 -515.146002419 Force two-norm initial, final = 1.1187 0.209349 Force max component initial, final = 1.02137 0.0912095 Final line search alpha, max atom move = 1.72796e-07 1.57606e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029423 | 0.029423 | 0.029423 | 0.0 | 71.43 Neigh | 0.0071101 | 0.0071101 | 0.0071101 | 0.0 | 17.26 Comm | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.08 Other | | 0.003192 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17148 -515.03081 -515.03081 417.24933 -169.42022 116.49773 1304.6705 -515.03081 0 17160 -515.03862 -515.03862 263.44593 68.493435 246.18897 475.65539 -515.03862 0 Loop time of 0.049757 on 1 procs for 12 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 = -515.030808887 -515.038624838 -515.038624838 Force two-norm initial, final = 1.1366 0.463931 Force max component initial, final = 1.03282 0.376514 Final line search alpha, max atom move = 5.07287e-08 1.91001e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038564 | 0.038564 | 0.038564 | 0.0 | 77.51 Neigh | 0.0070801 | 0.0070801 | 0.0070801 | 0.0 | 14.23 Comm | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.002645 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17160 -514.93437 -514.93437 584.8456 -102.88939 273.62995 1583.7962 -514.93437 0 17186 -514.94685 -514.94685 -160.77212 -220.31302 -163.72539 -98.277951 -514.94685 0 Loop time of 0.128101 on 1 procs for 26 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 = -514.934367269 -514.946851502 -514.946851502 Force two-norm initial, final = 1.35522 0.270969 Force max component initial, final = 1.25404 0.174557 Final line search alpha, max atom move = 1.34134e-07 2.34139e-08 Iterations, force evaluations = 26 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093825 | 0.093825 | 0.093825 | 0.0 | 73.24 Neigh | 0.027303 | 0.027303 | 0.027303 | 0.0 | 21.31 Comm | 0.0024333 | 0.0024333 | 0.0024333 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Other | | 0.004488 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 29 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17186 -514.86292 -514.86292 174.43595 -229.83999 -111.92347 865.07129 -514.86292 0 17193 -514.86595 -514.86595 -201.96759 -209.73265 -221.54436 -174.62575 -514.86595 0 Loop time of 0.0579281 on 1 procs for 7 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 = -514.862920342 -514.865952912 -514.865952912 Force two-norm initial, final = 0.760183 0.355758 Force max component initial, final = 0.685382 0.175581 Final line search alpha, max atom move = 6.44069e-08 1.13086e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038594 | 0.038594 | 0.038594 | 0.0 | 66.62 Neigh | 0.015995 | 0.015995 | 0.015995 | 0.0 | 27.61 Comm | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.002327 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4179 ave 4179 max 4179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17193 -514.80208 -514.80208 106.72424 -141.04055 -160.36996 621.58324 -514.80208 0 17200 -514.80633 -514.80633 -615.50281 -522.83091 -1110.3686 -213.30894 -514.80633 0 17209 -514.81144 -514.81144 215.37823 118.55398 288.64346 238.93725 -514.81144 0 Loop time of 0.090344 on 1 procs for 16 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 = -514.802084297 -514.81143832 -514.81143832 Force two-norm initial, final = 0.557887 0.375631 Force max component initial, final = 0.49265 0.228846 Final line search alpha, max atom move = 6.02627e-08 1.37909e-08 Iterations, force evaluations = 16 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079333 | 0.079333 | 0.079333 | 0.0 | 87.81 Neigh | 0.0062425 | 0.0062425 | 0.0062425 | 0.0 | 6.91 Comm | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 1.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.03 Other | | 0.00323 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17209 -514.77013 -514.77013 454.63879 196.13495 343.61876 824.16265 -514.77013 0 17218 -514.77197 -514.77197 131.72363 87.135914 169.26041 138.77456 -514.77197 0 Loop time of 0.076895 on 1 procs for 9 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.770132225 -514.771965454 -514.771965454 Force two-norm initial, final = 0.761769 0.219132 Force max component initial, final = 0.653375 0.13421 Final line search alpha, max atom move = 1.43023e-07 1.91951e-08 Iterations, force evaluations = 9 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068394 | 0.068394 | 0.068394 | 0.0 | 88.95 Neigh | 0.0041254 | 0.0041254 | 0.0041254 | 0.0 | 5.36 Comm | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.003093 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17218 -514.74822 -514.74822 279.60028 138.09041 201.42418 499.28624 -514.74822 0 17223 -514.74855 -514.74855 379.38614 283.45069 166.95245 687.75529 -514.74855 0 Loop time of 0.0629041 on 1 procs for 5 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 = -514.74822013 -514.748554386 -514.748554386 Force two-norm initial, final = 0.456861 0.613702 Force max component initial, final = 0.395904 0.54535 Final line search alpha, max atom move = 1.74874e-08 9.53674e-09 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055719 | 0.055719 | 0.055719 | 0.0 | 88.58 Neigh | 0.0035479 | 0.0035479 | 0.0035479 | 0.0 | 5.64 Comm | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.05 Other | | 0.002583 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17223 -514.74232 -514.74232 426.40991 308.61172 166.6309 803.9871 -514.74232 0 17250 -514.74232 -514.74232 425.07492 307.46254 165.64887 802.11335 -514.74232 0 Loop time of 0.224053 on 1 procs for 27 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 = -514.742320616 -514.742320989 -514.742320989 Force two-norm initial, final = 0.705335 0.703531 Force max component initial, final = 0.63748 0.635994 Final line search alpha, max atom move = 1.4995e-08 9.53674e-09 Iterations, force evaluations = 27 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11313 | 0.11313 | 0.11313 | 0.0 | 50.49 Neigh | 0.070125 | 0.070125 | 0.070125 | 0.0 | 31.30 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 14.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.04 Other | | 0.008269 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17250 -514.75384 -514.75384 365.98329 307.572 129.46697 660.91089 -514.75384 0 17251 -514.75384 -514.75384 365.98329 307.572 129.46697 660.91089 -514.75384 0 Loop time of 0.0425789 on 1 procs for 1 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.753839756 -514.753839756 -514.753839756 Force two-norm initial, final = 0.595763 0.595763 Force max component initial, final = 0.524036 0.524036 Final line search alpha, max atom move = 1.81987e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038118 | 0.038118 | 0.038118 | 0.0 | 89.52 Neigh | 0.001163 | 0.001163 | 0.001163 | 0.0 | 2.73 Comm | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.06 Other | | 0.00247 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17251 -514.7826 -514.7826 202.79545 278.39199 63.500263 266.49411 -514.7826 0 17252 -514.7826 -514.7826 202.79545 278.39199 63.500263 266.49411 -514.7826 0 Loop time of 0.033761 on 1 procs for 1 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.782602804 -514.782602804 -514.782602804 Force two-norm initial, final = 0.336319 0.336319 Force max component initial, final = 0.220737 0.220737 Final line search alpha, max atom move = 8.64083e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030571 | 0.030571 | 0.030571 | 0.0 | 90.55 Neigh | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 3.33 Comm | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.06 Other | | 0.001491 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17252 -514.8274 -514.8274 -55.816749 216.16063 -20.613334 -362.99754 -514.8274 0 17253 -514.8274 -514.8274 -55.816749 216.16063 -20.613334 -362.99754 -514.8274 0 Loop time of 0.0419629 on 1 procs for 1 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 = -514.827403942 -514.827403942 -514.827403942 Force two-norm initial, final = 0.429917 0.429917 Force max component initial, final = 0.28782 0.28782 Final line search alpha, max atom move = 6.62687e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026923 | 0.026923 | 0.026923 | 0.0 | 64.16 Neigh | 0.013092 | 0.013092 | 0.013092 | 0.0 | 31.20 Comm | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Other | | 0.00139 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17253 -514.88614 -514.88614 -381.54187 144.42733 -108.43755 -1180.6154 -514.88614 0 17255 -514.88643 -514.88643 355.91254 428.50365 358.9874 280.24656 -514.88643 0 Loop time of 0.0357652 on 1 procs for 2 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 = -514.886138587 -514.886425785 -514.886425785 Force two-norm initial, final = 1.05726 0.682928 Force max component initial, final = 0.936109 0.339598 Final line search alpha, max atom move = 2.47975e-08 8.42117e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031719 | 0.031719 | 0.031719 | 0.0 | 88.69 Neigh | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 3.44 Comm | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.08 Other | | 0.002074 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17255 -514.95626 -514.95626 8.2273337 406.99496 279.97521 -662.28816 -514.95626 0 17283 -514.98138 -514.98138 110.14104 172.32374 104.74031 53.359071 -514.98138 0 Loop time of 0.120509 on 1 procs for 28 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.956255943 -514.981375009 -514.981375009 Force two-norm initial, final = 0.96197 0.181284 Force max component initial, final = 0.524905 0.136511 Final line search alpha, max atom move = 2.47761e-07 3.38222e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055223 | 0.055223 | 0.055223 | 0.0 | 45.83 Neigh | 0.030717 | 0.030717 | 0.030717 | 0.0 | 25.49 Comm | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.04 Other | | 0.03215 | | | 26.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17283 -515.07447 -515.07447 -235.41065 322.24699 51.35653 -1079.8355 -515.07447 0 17285 -515.07484 -515.07484 247.98188 285.23628 223.94481 234.76454 -515.07484 0 Loop time of 0.0471611 on 1 procs for 2 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 = -515.074469762 -515.074843697 -515.074843697 Force two-norm initial, final = 0.957738 0.484336 Force max component initial, final = 0.855417 0.225863 Final line search alpha, max atom move = 3.35204e-08 7.57103e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04324 | 0.04324 | 0.04324 | 0.0 | 91.68 Neigh | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 2.50 Comm | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.04 Other | | 0.001964 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17285 -515.1697 -515.1697 -72.543712 510.00782 189.82558 -917.46453 -515.1697 0 17295 -515.18703 -515.18703 66.22461 256.25658 -147.63461 90.051858 -515.18703 0 Loop time of 0.0441151 on 1 procs for 10 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.169699153 -515.187029396 -515.187029396 Force two-norm initial, final = 1.0551 0.279962 Force max component initial, final = 0.726585 0.202853 Final line search alpha, max atom move = 1.00565e-07 2.04e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039084 | 0.039084 | 0.039084 | 0.0 | 88.59 Neigh | 0.001936 | 0.001936 | 0.001936 | 0.0 | 4.39 Comm | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.06 Other | | 0.002203 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17295 -515.29526 -515.29526 -293.97777 507.81132 -158.74681 -1230.9978 -515.29526 0 17298 -515.29577 -515.29577 257.66081 335.8253 197.54938 239.60775 -515.29577 0 Loop time of 0.052289 on 1 procs for 3 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 = -515.295258889 -515.295774312 -515.295774312 Force two-norm initial, final = 1.1207 0.509387 Force max component initial, final = 0.974525 0.265715 Final line search alpha, max atom move = 3.58909e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048543 | 0.048543 | 0.048543 | 0.0 | 92.84 Neigh | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 1.44 Comm | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Other | | 0.002225 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17298 -515.39705 -515.39705 -115.62382 508.2558 196.16577 -1051.293 -515.39705 0 17300 -515.39788 -515.39788 -1887.5206 -2604.3784 -1999.8965 -1058.287 -515.39788 0 17304 -515.41376 -515.41376 1.7381322 218.77121 -175.42095 -38.135866 -515.41376 0 Loop time of 0.0351989 on 1 procs for 6 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 = -515.39705229 -515.413755999 -515.413755999 Force two-norm initial, final = 1.14817 0.373549 Force max component initial, final = 0.831993 0.17307 Final line search alpha, max atom move = 5.14138e-08 8.89821e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031888 | 0.031888 | 0.031888 | 0.0 | 90.59 Neigh | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 2.14 Comm | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 1.93 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.04 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.05 Other | | 0.001847 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17304 -515.51753 -515.51753 -425.03973 285.51088 -165.60717 -1395.0229 -515.51753 0 17314 -515.53706 -515.53706 272.26633 61.364271 72.242794 683.19192 -515.53706 0 Loop time of 0.0689819 on 1 procs for 10 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 = -515.517527124 -515.537062993 -515.537062993 Force two-norm initial, final = 1.25166 0.638132 Force max component initial, final = 1.10373 0.540616 Final line search alpha, max atom move = 2.10866e-08 1.13997e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057769 | 0.057769 | 0.057769 | 0.0 | 83.75 Neigh | 0.0063682 | 0.0063682 | 0.0063682 | 0.0 | 9.23 Comm | 0.001487 | 0.001487 | 0.001487 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.05 Other | | 0.003323 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 13 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17314 -515.64489 -515.64489 -200.96014 20.972157 103.38443 -727.23702 -515.64489 0 17317 -515.64509 -515.64509 282.89296 246.90299 249.47579 352.30009 -515.64509 0 Loop time of 0.027802 on 1 procs for 3 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 = -515.644885088 -515.645093007 -515.645093007 Force two-norm initial, final = 0.701687 0.55701 Force max component initial, final = 0.574998 0.278566 Final line search alpha, max atom move = 3.42351e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022634 | 0.022634 | 0.022634 | 0.0 | 81.41 Neigh | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 6.25 Comm | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.00253 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17317 -515.73401 -515.73401 -142.78004 106.98641 304.49745 -839.82399 -515.73401 0 17335 -515.78481 -515.78481 83.25418 98.456241 268.69043 -117.38413 -515.78481 0 Loop time of 0.0489399 on 1 procs for 18 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 = -515.734006118 -515.784814938 -515.784814938 Force two-norm initial, final = 0.933981 0.373985 Force max component initial, final = 0.66383 0.212294 Final line search alpha, max atom move = 6.27104e-08 1.3313e-08 Iterations, force evaluations = 18 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038163 | 0.038163 | 0.038163 | 0.0 | 77.98 Neigh | 0.0046971 | 0.0046971 | 0.0046971 | 0.0 | 9.60 Comm | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.11 Other | | 0.004398 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17335 -515.87189 -515.87189 -283.77838 -94.711342 403.97489 -1160.5987 -515.87189 0 17341 -515.87751 -515.87751 -3.4684761 605.79419 -201.81033 -414.38929 -515.87751 0 Loop time of 0.0307028 on 1 procs for 6 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.871886612 -515.87750721 -515.87750721 Force two-norm initial, final = 1.02496 0.66145 Force max component initial, final = 0.916882 0.47861 Final line search alpha, max atom move = 1.99259e-08 9.53674e-09 Iterations, force evaluations = 6 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024351 | 0.024351 | 0.024351 | 0.0 | 79.31 Neigh | 0.0026679 | 0.0026679 | 0.0026679 | 0.0 | 8.69 Comm | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.10 Other | | 0.002665 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17341 -515.93723 -515.93723 -261.23285 327.23844 -13.62926 -1097.3077 -515.93723 0 17343 -515.93749 -515.93749 260.96309 330.21419 242.01909 210.656 -515.93749 0 Loop time of 0.038543 on 1 procs for 2 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.937231914 -515.937488101 -515.937488101 Force two-norm initial, final = 0.958018 0.481133 Force max component initial, final = 0.8667 0.260706 Final line search alpha, max atom move = 2.97936e-08 7.76739e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034597 | 0.034597 | 0.034597 | 0.0 | 89.76 Neigh | 0.001199 | 0.001199 | 0.001199 | 0.0 | 3.11 Comm | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.04 Other | | 0.002036 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17343 -515.96447 -515.96447 112.2795 -31.662854 468.1918 -99.690448 -515.96447 0 17372 -515.99293 -515.99293 145.66587 177.53795 63.573024 195.88663 -515.99293 0 Loop time of 0.121128 on 1 procs for 29 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 = -515.964465613 -515.992931538 -515.992931538 Force two-norm initial, final = 0.520412 0.251657 Force max component initial, final = 0.369687 0.15468 Final line search alpha, max atom move = 1.83131e-07 2.83267e-08 Iterations, force evaluations = 29 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074722 | 0.074722 | 0.074722 | 0.0 | 61.69 Neigh | 0.023561 | 0.023561 | 0.023561 | 0.0 | 19.45 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 14.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.04 Other | | 0.004745 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17372 -515.98834 -515.98834 116.11265 -283.1599 380.64337 250.85449 -515.98834 0 17375 -515.98841 -515.98841 118.60192 108.27614 133.59972 113.92991 -515.98841 0 Loop time of 0.046473 on 1 procs for 3 steps with 116 atoms 34.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.98833984 -515.988405024 -515.988405024 Force two-norm initial, final = 0.444523 0.210307 Force max component initial, final = 0.300508 0.10546 Final line search alpha, max atom move = 1.60415e-07 1.69173e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044364 | 0.044364 | 0.044364 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.06 Other | | 0.001537 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17375 -515.95381 -515.95381 189.58394 -382.39027 497.11514 454.02697 -515.95381 0 17382 -515.955 -515.955 218.72658 135.53895 365.0755 155.5653 -515.955 0 Loop time of 0.0619879 on 1 procs for 7 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 = -515.953811972 -515.954997868 -515.954997868 Force two-norm initial, final = 0.637134 0.348923 Force max component initial, final = 0.392459 0.288189 Final line search alpha, max atom move = 5.22008e-08 1.50437e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054316 | 0.054316 | 0.054316 | 0.0 | 87.62 Neigh | 0.0034914 | 0.0034914 | 0.0034914 | 0.0 | 5.63 Comm | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.002975 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17382 -516.00525 -516.00525 55.316957 102.14798 390.97562 -327.17274 -516.00525 0 17397 -516.00914 -516.00914 94.034007 94.213863 92.747581 95.140578 -516.00914 0 Loop time of 0.078042 on 1 procs for 15 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.005245974 -516.009136451 -516.009136451 Force two-norm initial, final = 0.449704 0.185425 Force max component initial, final = 0.308664 0.0751202 Final line search alpha, max atom move = 3.17404e-07 2.38435e-08 Iterations, force evaluations = 15 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054729 | 0.054729 | 0.054729 | 0.0 | 70.13 Neigh | 0.0038912 | 0.0038912 | 0.0038912 | 0.0 | 4.99 Comm | 0.016735 | 0.016735 | 0.016735 | 0.0 | 21.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.05 Other | | 0.00265 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17397 -515.95904 -515.95904 242.77698 -365.97185 524.72916 569.57362 -515.95904 0 17400 -515.95922 -515.95922 176.3697 193.55757 191.14901 144.40253 -515.95922 0 Loop time of 0.0513489 on 1 procs for 3 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 = -515.959038245 -515.959215958 -515.959215958 Force two-norm initial, final = 0.712406 0.327392 Force max component initial, final = 0.449645 0.152851 Final line search alpha, max atom move = 5.90663e-08 9.02837e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047328 | 0.047328 | 0.047328 | 0.0 | 92.17 Neigh | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 1.58 Comm | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.002403 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17400 -515.89522 -515.89522 412.09575 -154.82857 620.39546 770.72037 -515.89522 0 17403 -515.89524 -515.89524 259.8984 -217.10923 442.40042 554.40401 -515.89524 0 Loop time of 0.042129 on 1 procs for 3 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 = -515.895219278 -515.895242995 -515.895242995 Force two-norm initial, final = 0.873531 0.693072 Force max component initial, final = 0.608461 0.437699 Final line search alpha, max atom move = 2.17883e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036171 | 0.036171 | 0.036171 | 0.0 | 85.86 Neigh | 0.0027943 | 0.0027943 | 0.0027943 | 0.0 | 6.63 Comm | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.06 Other | | 0.002265 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17403 -515.82713 -515.82713 551.11376 -441.37125 838.79155 1255.921 -515.82713 0 17410 -515.83592 -515.83592 198.16082 -49.98238 526.8461 117.61872 -515.83592 0 Loop time of 0.062283 on 1 procs for 7 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 = -515.827126444 -515.835921072 -515.835921072 Force two-norm initial, final = 1.35804 0.46237 Force max component initial, final = 0.991598 0.416054 Final line search alpha, max atom move = 4.46455e-08 1.85749e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056393 | 0.056393 | 0.056393 | 0.0 | 90.54 Neigh | 0.0020161 | 0.0020161 | 0.0020161 | 0.0 | 3.24 Comm | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.05 Other | | 0.002846 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17410 -515.7773 -515.7773 483.40101 -164.72747 834.45426 780.47623 -515.7773 0 17411 -515.7773 -515.7773 483.40101 -164.72747 834.45426 780.47623 -515.7773 0 Loop time of 0.0478728 on 1 procs for 1 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 = -515.777295883 -515.777295883 -515.777295883 Force two-norm initial, final = 0.943022 0.943022 Force max component initial, final = 0.658995 0.658995 Final line search alpha, max atom move = 7.23582e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031721 | 0.031721 | 0.031721 | 0.0 | 66.26 Neigh | 0.013433 | 0.013433 | 0.013433 | 0.0 | 28.06 Comm | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Other | | 0.001985 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17411 -515.72746 -515.72746 723.01283 -267.26026 1069.9634 1366.3353 -515.72746 0 17419 -515.73364 -515.73364 288.20157 11.166203 598.51878 254.91974 -515.73364 0 Loop time of 0.0587299 on 1 procs for 8 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 = -515.727455173 -515.733636702 -515.733636702 Force two-norm initial, final = 1.43059 0.563583 Force max component initial, final = 1.07904 0.472799 Final line search alpha, max atom move = 3.69791e-08 1.74837e-08 Iterations, force evaluations = 8 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035344 | 0.035344 | 0.035344 | 0.0 | 60.18 Neigh | 0.0037837 | 0.0037837 | 0.0037837 | 0.0 | 6.44 Comm | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.05 Other | | 0.01856 | | | 31.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17419 -515.69941 -515.69941 470.06941 -65.657405 743.98577 731.87987 -515.69941 0 17420 -515.69941 -515.69941 470.06941 -65.657405 743.98577 731.87987 -515.69941 0 Loop time of 0.046659 on 1 procs for 1 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 = -515.699406595 -515.699406595 -515.699406595 Force two-norm initial, final = 0.849167 0.849167 Force max component initial, final = 0.587748 0.587748 Final line search alpha, max atom move = 1.62259e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043743 | 0.043743 | 0.043743 | 0.0 | 93.75 Neigh | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 1.75 Comm | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.001498 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17420 -515.67785 -515.67785 600.04102 -106.0775 817.74127 1088.4593 -515.67785 0 17428 -515.6779 -515.6779 264.34507 -256.19093 439.08843 610.13772 -515.6779 0 Loop time of 0.0952621 on 1 procs for 8 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 = -515.677851774 -515.677901814 -515.677901814 Force two-norm initial, final = 1.09731 0.658848 Force max component initial, final = 0.859881 0.482041 Final line search alpha, max atom move = 1.97841e-08 9.53674e-09 Iterations, force evaluations = 8 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080873 | 0.080873 | 0.080873 | 0.0 | 84.90 Neigh | 0.0088046 | 0.0088046 | 0.0088046 | 0.0 | 9.24 Comm | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.06 Other | | 0.003791 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17428 -515.67017 -515.67017 343.49302 -241.34993 440.09032 831.73866 -515.67017 0 17429 -515.67017 -515.67017 343.49302 -241.34993 440.09032 831.73866 -515.67017 0 Loop time of 0.0613129 on 1 procs for 1 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.670167043 -515.670167043 -515.670167043 Force two-norm initial, final = 0.797076 0.797076 Force max component initial, final = 0.657197 0.657197 Final line search alpha, max atom move = 1.45112e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057015 | 0.057015 | 0.057015 | 0.0 | 92.99 Neigh | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 1.92 Comm | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.04 Other | | 0.002312 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17429 -515.6765 -515.6765 368.78415 -173.4405 367.90629 911.88667 -515.6765 0 17430 -515.6765 -515.6765 368.78415 -173.4405 367.90629 911.88667 -515.6765 0 Loop time of 0.054105 on 1 procs for 1 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.676502538 -515.676502538 -515.676502538 Force two-norm initial, final = 0.822072 0.822072 Force max component initial, final = 0.720526 0.720526 Final line search alpha, max atom move = 1.32358e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0495 | 0.0495 | 0.0495 | 0.0 | 91.49 Neigh | 0.001271 | 0.001271 | 0.001271 | 0.0 | 2.35 Comm | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.05 Other | | 0.002464 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17430 -515.69643 -515.69643 329.23425 -78.700132 219.91542 846.48745 -515.69643 0 17431 -515.69643 -515.69643 329.23425 -78.700132 219.91542 846.48745 -515.69643 0 Loop time of 0.0405619 on 1 procs for 1 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.69643 -515.69643 -515.69643 Force two-norm initial, final = 0.742508 0.742508 Force max component initial, final = 0.668851 0.668851 Final line search alpha, max atom move = 1.42584e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036132 | 0.036132 | 0.036132 | 0.0 | 89.08 Neigh | 0.001204 | 0.001204 | 0.001204 | 0.0 | 2.97 Comm | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.06 Other | | 0.002375 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17431 -515.72848 -515.72848 219.81922 17.007966 -1.5776445 644.02735 -515.72848 0 17432 -515.72848 -515.72848 219.81922 17.007966 -1.5776445 644.02735 -515.72848 0 Loop time of 0.0514019 on 1 procs for 1 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.728479247 -515.728479247 -515.728479247 Force two-norm initial, final = 0.608363 0.608363 Force max component initial, final = 0.508877 0.508877 Final line search alpha, max atom move = 1.87407e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034878 | 0.034878 | 0.034878 | 0.0 | 67.85 Neigh | 0.01338 | 0.01338 | 0.01338 | 0.0 | 26.03 Comm | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.05 Other | | 0.002355 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17432 -515.76998 -515.76998 54.346383 120.53389 -288.65891 331.16416 -515.76998 0 17437 -515.77559 -515.77559 304.62492 30.935474 299.60496 583.33433 -515.77559 0 Loop time of 0.052228 on 1 procs for 5 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 = -515.769982095 -515.775588895 -515.775588895 Force two-norm initial, final = 0.566511 0.536856 Force max component initial, final = 0.261669 0.460859 Final line search alpha, max atom move = 4.07035e-08 1.87586e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047627 | 0.047627 | 0.047627 | 0.0 | 91.19 Neigh | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 3.84 Comm | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.05 Other | | 0.001839 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17437 -515.82505 -515.82505 120.21043 223.26271 -55.148491 192.51709 -515.82505 0 17438 -515.82505 -515.82505 120.21043 223.26271 -55.148491 192.51709 -515.82505 0 Loop time of 0.028198 on 1 procs for 1 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 = -515.825052019 -515.825052019 -515.825052019 Force two-norm initial, final = 0.280544 0.280544 Force max component initial, final = 0.176377 0.176377 Final line search alpha, max atom move = 1.0814e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02245 | 0.02245 | 0.02245 | 0.0 | 79.62 Neigh | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 4.17 Comm | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.003986 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17438 -515.87187 -515.87187 -28.724993 525.75655 -431.46445 -180.46708 -515.87187 0 17440 -515.87199 -515.87199 59.935498 -41.096909 99.370502 121.5329 -515.87199 0 Loop time of 0.0588861 on 1 procs for 2 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.871865788 -515.871994472 -515.871994472 Force two-norm initial, final = 0.608712 0.276708 Force max component initial, final = 0.415347 0.096016 Final line search alpha, max atom move = 1.37808e-07 1.32317e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055127 | 0.055127 | 0.055127 | 0.0 | 93.62 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 1.30 Comm | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.05 Other | | 0.002233 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17440 -515.9073 -515.9073 -26.358418 355.22431 -267.96929 -166.33027 -515.9073 0 17449 -515.91111 -515.91111 6.8086662 52.486743 47.779373 -79.840118 -515.91111 0 Loop time of 0.051158 on 1 procs for 9 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 = -515.907296849 -515.91110731 -515.91110731 Force two-norm initial, final = 0.49878 0.130732 Force max component initial, final = 0.280613 0.0630702 Final line search alpha, max atom move = 6.65543e-07 4.19759e-08 Iterations, force evaluations = 9 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045797 | 0.045797 | 0.045797 | 0.0 | 89.52 Neigh | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 3.83 Comm | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.06 Other | | 0.002458 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17449 -515.92697 -515.92697 -11.742098 504.69566 -310.56708 -229.35488 -515.92697 0 17451 -515.92705 -515.92705 13.003615 -17.967522 -9.8620231 66.84039 -515.92705 0 Loop time of 0.051116 on 1 procs for 2 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.926966831 -515.927053084 -515.927053084 Force two-norm initial, final = 0.515733 0.130764 Force max component initial, final = 0.398664 0.052803 Final line search alpha, max atom move = 4.57875e-07 2.41772e-08 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047837 | 0.047837 | 0.047837 | 0.0 | 93.58 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 1.52 Comm | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.04 Other | | 0.001838 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17451 -515.91526 -515.91526 61.771958 390.10269 -327.49686 122.71004 -515.91526 0 17452 -515.91526 -515.91526 61.771958 390.10269 -327.49686 122.71004 -515.91526 0 Loop time of 0.0471349 on 1 procs for 1 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.915258353 -515.915258353 -515.915258353 Force two-norm initial, final = 0.427115 0.427115 Force max component initial, final = 0.30814 0.30814 Final line search alpha, max atom move = 6.18988e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044807 | 0.044807 | 0.044807 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.001717 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17452 -515.87204 -515.87204 189.03037 721.69377 -600.35938 445.75673 -515.87204 0 17453 -515.87204 -515.87204 189.03037 721.69377 -600.35938 445.75673 -515.87204 0 Loop time of 0.0184939 on 1 procs for 1 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.872041285 -515.872041285 -515.872041285 Force two-norm initial, final = 0.831084 0.831084 Force max component initial, final = 0.570062 0.570062 Final line search alpha, max atom move = 1.67293e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016389 | 0.016389 | 0.016389 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.09 Other | | 0.001584 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17453 -515.7963 -515.7963 403.54762 963.61391 -829.48514 1076.5141 -515.7963 0 17469 -515.79999 -515.79999 86.293977 92.251259 82.244606 84.386064 -515.79999 0 Loop time of 0.109077 on 1 procs for 16 steps with 116 atoms 33.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.796297932 -515.799988343 -515.799988343 Force two-norm initial, final = 1.35247 0.154289 Force max component initial, final = 0.850333 0.0728606 Final line search alpha, max atom move = 2.98236e-07 2.17296e-08 Iterations, force evaluations = 16 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10075 | 0.10075 | 0.10075 | 0.0 | 92.36 Neigh | 0.003763 | 0.003763 | 0.003763 | 0.0 | 3.45 Comm | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.03 Other | | 0.003227 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17469 -515.69798 -515.69798 393.27435 246.59446 -80.023986 1013.2526 -515.69798 0 17475 -515.70194 -515.70194 233.35577 -364.14205 507.13346 557.0759 -515.70194 0 Loop time of 0.026298 on 1 procs for 6 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 = -515.69797898 -515.70193703 -515.70193703 Force two-norm initial, final = 0.903361 0.679132 Force max component initial, final = 0.800553 0.44013 Final line search alpha, max atom move = 2.1703e-08 9.55213e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021108 | 0.021108 | 0.021108 | 0.0 | 80.27 Neigh | 0.0023241 | 0.0023241 | 0.0023241 | 0.0 | 8.84 Comm | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.09 Other | | 0.002023 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17475 -515.58091 -515.58091 608.80683 -306.00944 400.9084 1731.5215 -515.58091 0 17487 -515.58957 -515.58957 103.43431 185.2245 47.556684 77.521728 -515.58957 0 Loop time of 0.037087 on 1 procs for 12 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 = -515.580905047 -515.589569785 -515.589569785 Force two-norm initial, final = 1.47122 0.224652 Force max component initial, final = 1.36826 0.14648 Final line search alpha, max atom move = 1.24666e-07 1.8261e-08 Iterations, force evaluations = 12 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025487 | 0.025487 | 0.025487 | 0.0 | 68.72 Neigh | 0.0074518 | 0.0074518 | 0.0074518 | 0.0 | 20.09 Comm | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.07 Other | | 0.002741 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 15 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17487 -515.45587 -515.45587 515.38114 132.99528 -18.819046 1431.9672 -515.45587 0 17500 -515.47057 -515.47057 -609.92371 -32.746217 -1356.9191 -440.10577 -515.47057 0 17502 -515.47097 -515.47097 202.13577 521.20993 -158.5342 243.73157 -515.47097 0 Loop time of 0.042366 on 1 procs for 15 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.455871173 -515.470967962 -515.470967962 Force two-norm initial, final = 1.25555 0.51677 Force max component initial, final = 1.13202 0.412312 Final line search alpha, max atom move = 2.34119e-08 9.65301e-09 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03017 | 0.03017 | 0.03017 | 0.0 | 71.21 Neigh | 0.0074158 | 0.0074158 | 0.0074158 | 0.0 | 17.50 Comm | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 3.53 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.06 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.07 Other | | 0.003229 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17502 -515.34207 -515.34207 573.72908 351.71038 -197.9695 1567.4464 -515.34207 0 17517 -515.34889 -515.34889 166.59555 846.78356 -413.48134 66.484431 -515.34889 0 Loop time of 0.0432239 on 1 procs for 15 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.342069368 -515.34888959 -515.34888959 Force two-norm initial, final = 1.31816 0.754656 Force max component initial, final = 1.23964 0.67014 Final line search alpha, max atom move = 1.4231e-08 9.53674e-09 Iterations, force evaluations = 15 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032109 | 0.032109 | 0.032109 | 0.0 | 74.29 Neigh | 0.0060716 | 0.0060716 | 0.0060716 | 0.0 | 14.05 Comm | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.10 Other | | 0.003483 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17517 -515.21838 -515.21838 518.89725 580.40318 -436.50111 1412.7897 -515.21838 0 17524 -515.224 -515.224 66.327252 215.81961 -51.086716 34.248866 -515.224 0 Loop time of 0.0233059 on 1 procs for 7 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.218378729 -515.224004561 -515.224004561 Force two-norm initial, final = 1.32059 0.293564 Force max component initial, final = 1.11772 0.170788 Final line search alpha, max atom move = 1.27262e-07 2.17349e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018686 | 0.018686 | 0.018686 | 0.0 | 80.18 Neigh | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 8.64 Comm | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.08 Other | | 0.001855 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17524 -515.09851 -515.09851 390.05006 -100.26464 -56.726353 1327.1412 -515.09851 0 17531 -515.10559 -515.10559 104.04351 194.03261 166.84326 -48.745342 -515.10559 0 Loop time of 0.0258238 on 1 procs for 7 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 = -515.098514422 -515.105589096 -515.105589096 Force two-norm initial, final = 1.11184 0.398724 Force max component initial, final = 1.05036 0.153641 Final line search alpha, max atom move = 7.17973e-08 1.1031e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019558 | 0.019558 | 0.019558 | 0.0 | 75.74 Neigh | 0.003525 | 0.003525 | 0.003525 | 0.0 | 13.65 Comm | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.07 Other | | 0.001827 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 9 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17531 -514.99281 -514.99281 413.74339 -72.928996 191.1986 1122.9606 -514.99281 0 17551 -515.01075 -515.01075 117.71571 126.06265 133.50456 93.579913 -515.01075 0 Loop time of 0.0415459 on 1 procs for 20 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.992812221 -515.010747073 -515.010747073 Force two-norm initial, final = 0.93721 0.246309 Force max component initial, final = 0.889083 0.10573 Final line search alpha, max atom move = 1.4179e-07 1.49914e-08 Iterations, force evaluations = 20 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02979 | 0.02979 | 0.02979 | 0.0 | 71.70 Neigh | 0.007386 | 0.007386 | 0.007386 | 0.0 | 17.78 Comm | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.08 Other | | 0.002815 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17551 -514.91119 -514.91119 448.12792 -8.5628118 183.24038 1169.7062 -514.91119 0 17558 -514.91521 -514.91521 35.250024 74.900559 114.64748 -83.797965 -514.91521 0 Loop time of 0.027215 on 1 procs for 7 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.911185281 -514.915206771 -514.915206771 Force two-norm initial, final = 0.988217 0.219159 Force max component initial, final = 0.926431 0.090833 Final line search alpha, max atom move = 2.1098e-07 1.91639e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020242 | 0.020242 | 0.020242 | 0.0 | 74.38 Neigh | 0.003967 | 0.003967 | 0.003967 | 0.0 | 14.58 Comm | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.08 Other | | 0.002056 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19531 ave 19531 max 19531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19531 Ave neighs/atom = 168.371 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17558 -514.8319 -514.8319 382.98211 84.226664 180.01051 884.70914 -514.8319 0 17565 -514.83512 -514.83512 44.327465 91.397089 119.11975 -77.534442 -514.83512 0 Loop time of 0.034107 on 1 procs for 7 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.83189506 -514.835117736 -514.835117736 Force two-norm initial, final = 0.762362 0.26466 Force max component initial, final = 0.700959 0.0944074 Final line search alpha, max atom move = 1.00537e-07 9.49147e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025792 | 0.025792 | 0.025792 | 0.0 | 75.62 Neigh | 0.004277 | 0.004277 | 0.004277 | 0.0 | 12.54 Comm | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.09 Other | | 0.002865 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4179 ave 4179 max 4179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17565 -514.77129 -514.77129 364.42704 176.3176 188.9269 728.03661 -514.77129 0 17567 -514.77129 -514.77129 347.79019 163.62094 176.03958 703.71006 -514.77129 0 Loop time of 0.021111 on 1 procs for 2 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 = -514.771286364 -514.771290998 -514.771290998 Force two-norm initial, final = 0.656143 0.634814 Force max component initial, final = 0.577018 0.557739 Final line search alpha, max atom move = 1.70989e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017262 | 0.017262 | 0.017262 | 0.0 | 81.77 Neigh | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 7.26 Comm | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.07 Other | | 0.00165 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17567 -514.72433 -514.72433 597.85674 240.59236 234.22644 1318.7514 -514.72433 0 17574 -514.73 -514.73 4.487293 121.51711 103.70628 -211.76151 -514.73 0 Loop time of 0.0263691 on 1 procs for 7 steps with 116 atoms 106.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.724328978 -514.730002815 -514.730002815 Force two-norm initial, final = 1.13446 0.360271 Force max component initial, final = 1.04521 0.167845 Final line search alpha, max atom move = 5.68187e-08 9.53674e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018909 | 0.018909 | 0.018909 | 0.0 | 71.71 Neigh | 0.0046709 | 0.0046709 | 0.0046709 | 0.0 | 17.71 Comm | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.10 Other | | 0.001842 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17574 -514.70536 -514.70536 152.59301 176.31285 135.67939 145.78678 -514.70536 0 17575 -514.70536 -514.70536 152.59301 176.31285 135.67939 145.78678 -514.70536 0 Loop time of 0.0164649 on 1 procs for 1 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 = -514.705363512 -514.705363512 -514.705363512 Force two-norm initial, final = 0.339758 0.339758 Force max component initial, final = 0.139817 0.139817 Final line search alpha, max atom move = 6.82088e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014666 | 0.014666 | 0.014666 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.11 Other | | 0.001336 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17575 -514.69906 -514.69906 195.54944 201.56899 133.92571 251.15361 -514.69906 0 17576 -514.69906 -514.69906 195.54944 201.56899 133.92571 251.15361 -514.69906 0 Loop time of 0.0168891 on 1 procs for 1 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 = -514.699060705 -514.699060705 -514.699060705 Force two-norm initial, final = 0.383199 0.383199 Force max component initial, final = 0.199166 0.199166 Final line search alpha, max atom move = 4.78834e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014185 | 0.014185 | 0.014185 | 0.0 | 83.99 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 4.54 Comm | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.00141 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17576 -514.71148 -514.71148 129.38253 198.35378 96.13547 93.658343 -514.71148 0 17577 -514.71148 -514.71148 129.38253 198.35378 96.13547 93.658343 -514.71148 0 Loop time of 0.0176311 on 1 procs for 1 steps with 116 atoms 113.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.711475556 -514.711475556 -514.711475556 Force two-norm initial, final = 0.331259 0.331259 Force max component initial, final = 0.157295 0.157295 Final line search alpha, max atom move = 6.06295e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015626 | 0.015626 | 0.015626 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.11 Other | | 0.001479 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17577 -514.74202 -514.74202 -46.147127 161.89827 27.442934 -327.78259 -514.74202 0 17585 -514.74552 -514.74552 167.00412 217.70815 47.846908 235.45731 -514.74552 0 Loop time of 0.03179 on 1 procs for 8 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 = -514.742015645 -514.745522841 -514.745522841 Force two-norm initial, final = 0.428781 0.304106 Force max component initial, final = 0.259933 0.186716 Final line search alpha, max atom move = 8.46502e-08 1.58055e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023613 | 0.023613 | 0.023613 | 0.0 | 74.28 Neigh | 0.0043578 | 0.0043578 | 0.0043578 | 0.0 | 13.71 Comm | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.10 Other | | 0.002604 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17585 -514.79474 -514.79474 -111.72286 150.20651 -42.001818 -443.37328 -514.79474 0 17587 -514.7948 -514.7948 132.60163 142.31639 108.43652 147.05197 -514.7948 0 Loop time of 0.021986 on 1 procs for 2 steps with 116 atoms 109.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.794738259 -514.79479581 -514.79479581 Force two-norm initial, final = 0.417256 0.26195 Force max component initial, final = 0.351536 0.116598 Final line search alpha, max atom move = 1.21821e-07 1.4204e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018281 | 0.018281 | 0.018281 | 0.0 | 83.15 Neigh | 0.001194 | 0.001194 | 0.001194 | 0.0 | 5.43 Comm | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.001836 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17587 -514.85914 -514.85914 -216.36942 71.411774 11.383826 -731.90387 -514.85914 0 17589 -514.85933 -514.85933 268.36882 256.51338 247.55247 301.04061 -514.85933 0 Loop time of 0.0243561 on 1 procs for 2 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 = -514.859142866 -514.859325792 -514.859325792 Force two-norm initial, final = 0.692043 0.52393 Force max component initial, final = 0.580221 0.23866 Final line search alpha, max atom move = 4.07236e-08 9.71909e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020028 | 0.020028 | 0.020028 | 0.0 | 82.23 Neigh | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 5.19 Comm | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.002262 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17589 -514.93544 -514.93544 -102.17677 247.47772 155.99507 -710.00312 -514.93544 0 17600 -514.95079 -514.95079 116.50561 -176.53401 117.48713 408.5637 -514.95079 0 17606 -514.9516 -514.9516 18.963109 23.330937 -67.811447 101.36984 -514.9516 0 Loop time of 0.0355229 on 1 procs for 17 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.935435017 -514.951599529 -514.951599529 Force two-norm initial, final = 0.866824 0.136511 Force max component initial, final = 0.5627 0.0803369 Final line search alpha, max atom move = 5.1947e-07 4.17326e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027634 | 0.027634 | 0.027634 | 0.0 | 77.79 Neigh | 0.0039673 | 0.0039673 | 0.0039673 | 0.0 | 11.17 Comm | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 3.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.06 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.10 Other | | 0.002695 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17606 -515.04821 -515.04821 -345.83326 178.84883 -136.4408 -1079.9078 -515.04821 0 17608 -515.04843 -515.04843 254.77849 378.8374 266.77314 118.72494 -515.04843 0 Loop time of 0.0178649 on 1 procs for 2 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 = -515.048209682 -515.048431618 -515.048431618 Force two-norm initial, final = 0.921035 0.477755 Force max component initial, final = 0.85555 0.30001 Final line search alpha, max atom move = 2.85404e-08 8.5624e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015128 | 0.015128 | 0.015128 | 0.0 | 84.68 Neigh | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 4.31 Comm | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.10 Other | | 0.001411 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17608 -515.14705 -515.14705 -84.611094 612.93849 218.98085 -1085.7526 -515.14705 0 17614 -515.15955 -515.15955 5.5135339 227.20465 -269.9904 59.326351 -515.15955 0 Loop time of 0.039618 on 1 procs for 6 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.147054416 -515.159549058 -515.159549058 Force two-norm initial, final = 1.16274 0.362858 Force max component initial, final = 0.859883 0.213751 Final line search alpha, max atom move = 6.45175e-08 1.37907e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03622 | 0.03622 | 0.03622 | 0.0 | 91.42 Neigh | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 1.91 Comm | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.06 Other | | 0.001915 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17614 -515.26634 -515.26634 -357.37294 478.18685 -293.89644 -1256.4092 -515.26634 0 17623 -515.27912 -515.27912 90.828547 19.248727 248.44643 4.7904855 -515.27912 0 Loop time of 0.064477 on 1 procs for 9 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 = -515.266343438 -515.279117621 -515.279117621 Force two-norm initial, final = 1.18893 0.321448 Force max component initial, final = 0.994804 0.196682 Final line search alpha, max atom move = 9.94047e-08 1.95511e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058283 | 0.058283 | 0.058283 | 0.0 | 90.39 Neigh | 0.0029933 | 0.0029933 | 0.0029933 | 0.0 | 4.64 Comm | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.05 Other | | 0.002241 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17623 -515.39348 -515.39348 -326.16797 209.46704 247.30177 -1435.2727 -515.39348 0 17632 -515.40583 -515.40583 142.53397 126.43667 127.5164 173.64885 -515.40583 0 Loop time of 0.0547168 on 1 procs for 9 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 = -515.39348107 -515.405827653 -515.405827653 Force two-norm initial, final = 1.22693 0.317548 Force max component initial, final = 1.13588 0.137447 Final line search alpha, max atom move = 6.93851e-08 9.53674e-09 Iterations, force evaluations = 9 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046787 | 0.046787 | 0.046787 | 0.0 | 85.51 Neigh | 0.0042591 | 0.0042591 | 0.0042591 | 0.0 | 7.78 Comm | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.05 Other | | 0.002535 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17632 -515.52348 -515.52348 -332.01978 203.33161 141.98609 -1341.377 -515.52348 0 17634 -515.52394 -515.52394 306.31578 362.00587 341.56296 215.37852 -515.52394 0 Loop time of 0.0553701 on 1 procs for 2 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.523482111 -515.523939573 -515.523939573 Force two-norm initial, final = 1.14007 0.566128 Force max component initial, final = 1.06107 0.286229 Final line search alpha, max atom move = 2.96188e-08 8.47777e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039871 | 0.039871 | 0.039871 | 0.0 | 72.01 Neigh | 0.013465 | 0.013465 | 0.013465 | 0.0 | 24.32 Comm | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Other | | 0.001481 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17634 -515.6274 -515.6274 -164.77713 308.20126 364.43672 -1166.9694 -515.6274 0 17658 -515.6748 -515.6748 131.91847 273.6094 157.39798 -35.251952 -515.6748 0 Loop time of 0.074388 on 1 procs for 24 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.627400413 -515.674801765 -515.674801765 Force two-norm initial, final = 1.19467 0.327048 Force max component initial, final = 0.922764 0.216183 Final line search alpha, max atom move = 8.56169e-08 1.85089e-08 Iterations, force evaluations = 24 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063101 | 0.063101 | 0.063101 | 0.0 | 84.83 Neigh | 0.006036 | 0.006036 | 0.006036 | 0.0 | 8.11 Comm | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5538e-05 | 4.5538e-05 | 4.5538e-05 | 0.0 | 0.06 Other | | 0.003636 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17658 -515.79383 -515.79383 -361.59239 141.88828 250.20133 -1476.8668 -515.79383 0 17660 -515.79427 -515.79427 299.20997 365.49447 394.7864 137.34902 -515.79427 0 Loop time of 0.018631 on 1 procs for 2 steps with 116 atoms 107.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.793832002 -515.794267852 -515.794267852 Force two-norm initial, final = 1.22019 0.517265 Force max component initial, final = 1.16701 0.311811 Final line search alpha, max atom move = 2.7911e-08 8.70295e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015757 | 0.015757 | 0.015757 | 0.0 | 84.57 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 4.12 Comm | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001501 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17660 -515.88692 -515.88692 -99.209669 144.51325 527.36751 -969.50976 -515.88692 0 17673 -515.90116 -515.90116 47.330138 302.91763 -70.425875 -90.501341 -515.90116 0 Loop time of 0.0289869 on 1 procs for 13 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 = -515.886921545 -515.901160288 -515.901160288 Force two-norm initial, final = 1.01912 0.326612 Force max component initial, final = 0.765807 0.239229 Final line search alpha, max atom move = 6.52512e-08 1.561e-08 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024203 | 0.024203 | 0.024203 | 0.0 | 83.50 Neigh | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 5.22 Comm | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.09 Other | | 0.00236 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17673 -515.97362 -515.97362 -234.58588 11.072322 153.18948 -868.01945 -515.97362 0 17676 -515.97381 -515.97381 62.322276 47.077242 61.247709 78.641878 -515.97381 0 Loop time of 0.022645 on 1 procs for 3 steps with 116 atoms 106.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.973615611 -515.973811536 -515.973811536 Force two-norm initial, final = 0.73291 0.244243 Force max component initial, final = 0.685497 0.0621148 Final line search alpha, max atom move = 1.53534e-07 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018247 | 0.018247 | 0.018247 | 0.0 | 80.58 Neigh | 0.0019341 | 0.0019341 | 0.0019341 | 0.0 | 8.54 Comm | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.001732 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17676 -516.01166 -516.01166 -99.331333 -321.67338 333.7146 -310.03522 -516.01166 0 17679 -516.01187 -516.01187 198.57151 219.80622 76.087047 299.82125 -516.01187 0 Loop time of 0.020324 on 1 procs for 3 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 = -516.011655985 -516.011874072 -516.011874072 Force two-norm initial, final = 0.529014 0.417455 Force max component initial, final = 0.263498 0.23674 Final line search alpha, max atom move = 4.02836e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016543 | 0.016543 | 0.016543 | 0.0 | 81.40 Neigh | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 7.48 Comm | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001574 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17679 -516.01642 -516.01642 149.24302 -205.72229 397.41151 256.03984 -516.01642 0 17685 -516.02063 -516.02063 136.91869 238.1717 -120.81836 293.40274 -516.02063 0 Loop time of 0.0268879 on 1 procs for 6 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 = -516.016418325 -516.020629896 -516.020629896 Force two-norm initial, final = 0.504532 0.388366 Force max component initial, final = 0.31374 0.231631 Final line search alpha, max atom move = 4.40337e-08 1.01996e-08 Iterations, force evaluations = 6 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023089 | 0.023089 | 0.023089 | 0.0 | 85.87 Neigh | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 2.75 Comm | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.00224 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17685 -515.99485 -515.99485 193.17335 -237.72397 270.29902 546.94499 -515.99485 0 17692 -515.99738 -515.99738 438.66897 558.92012 267.87294 489.21384 -515.99738 0 Loop time of 0.0292819 on 1 procs for 7 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 = -515.994847177 -515.997379946 -515.997379946 Force two-norm initial, final = 0.576615 0.644348 Force max component initial, final = 0.43178 0.441308 Final line search alpha, max atom move = 1.96872e-08 8.68814e-09 Iterations, force evaluations = 7 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02272 | 0.02272 | 0.02272 | 0.0 | 77.59 Neigh | 0.0033793 | 0.0033793 | 0.0033793 | 0.0 | 11.54 Comm | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 3.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.002229 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19516 ave 19516 max 19516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19516 Ave neighs/atom = 168.241 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17692 -516.03737 -516.03737 312.87312 535.96024 295.93994 106.71919 -516.03737 0 17693 -516.03737 -516.03737 312.87312 535.96024 295.93994 106.71919 -516.03737 0 Loop time of 0.019022 on 1 procs for 1 steps with 116 atoms 105.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.037372183 -516.037372183 -516.037372183 Force two-norm initial, final = 0.539172 0.539172 Force max component initial, final = 0.423053 0.423053 Final line search alpha, max atom move = 2.25426e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016754 | 0.016754 | 0.016754 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001719 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17693 -515.99496 -515.99496 452.2626 123.24856 722.88057 510.65868 -515.99496 0 17694 -515.99496 -515.99496 452.2626 123.24856 722.88057 510.65868 -515.99496 0 Loop time of 0.020416 on 1 procs for 1 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 = -515.994959236 -515.994959236 -515.994959236 Force two-norm initial, final = 0.723492 0.723492 Force max component initial, final = 0.570597 0.570597 Final line search alpha, max atom move = 1.67136e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017837 | 0.017837 | 0.017837 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.31 Other | | 0.001876 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17694 -515.93841 -515.93841 684.9553 -168.41632 1143.851 1079.4313 -515.93841 0 17699 -515.93872 -515.93872 120.27581 -14.453603 77.469255 297.81177 -515.93872 0 Loop time of 0.0307009 on 1 procs for 5 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.938405959 -515.938716826 -515.938716826 Force two-norm initial, final = 1.25996 0.293558 Force max component initial, final = 0.902884 0.235102 Final line search alpha, max atom move = 8.11284e-08 1.90735e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024167 | 0.024167 | 0.024167 | 0.0 | 78.72 Neigh | 0.002887 | 0.002887 | 0.002887 | 0.0 | 9.40 Comm | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.10 Other | | 0.002625 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17699 -515.87803 -515.87803 408.0503 -186.69565 463.28075 947.56579 -515.87803 0 17700 -515.87804 -515.87804 177.61077 -277.09146 233.15954 576.76422 -515.87804 0 17701 -515.87804 -515.87804 177.61077 -277.09146 233.15954 576.76422 -515.87804 0 Loop time of 0.0304518 on 1 procs for 2 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 = -515.878034315 -515.878035476 -515.878035476 Force two-norm initial, final = 0.890815 0.605773 Force max component initial, final = 0.748185 0.455418 Final line search alpha, max atom move = 2.09406e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024248 | 0.024248 | 0.024248 | 0.0 | 79.63 Neigh | 0.002383 | 0.002383 | 0.002383 | 0.0 | 7.83 Comm | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 3.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.07 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.11 Other | | 0.002794 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17701 -515.82067 -515.82067 466.7284 -390.55626 560.75547 1229.986 -515.82067 0 17708 -515.8268 -515.8268 71.758569 -90.175835 272.43973 33.01181 -515.8268 0 Loop time of 0.0327749 on 1 procs for 7 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 = -515.82067128 -515.826802262 -515.826802262 Force two-norm initial, final = 1.18848 0.285245 Force max component initial, final = 0.971306 0.215202 Final line search alpha, max atom move = 9.4794e-08 2.03999e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026461 | 0.026461 | 0.026461 | 0.0 | 80.73 Neigh | 0.0022621 | 0.0022621 | 0.0022621 | 0.0 | 6.90 Comm | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.09 Other | | 0.003004 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17708 -515.78173 -515.78173 314.34878 -176.15542 508.17897 611.02281 -515.78173 0 17709 -515.78173 -515.78173 314.34878 -176.15542 508.17897 611.02281 -515.78173 0 Loop time of 0.017673 on 1 procs for 1 steps with 116 atoms 113.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.781731802 -515.781731802 -515.781731802 Force two-norm initial, final = 0.667109 0.667109 Force max component initial, final = 0.482649 0.482649 Final line search alpha, max atom move = 1.97592e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014903 | 0.014903 | 0.014903 | 0.0 | 84.33 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 4.57 Comm | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.001413 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17709 -515.74734 -515.74734 500.97283 -256.24184 667.04072 1092.1196 -515.74734 0 17721 -515.75196 -515.75196 -14.526802 -61.671733 622.66425 -604.57292 -515.75196 0 Loop time of 0.0297239 on 1 procs for 12 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 = -515.747342678 -515.751961208 -515.751961208 Force two-norm initial, final = 1.05704 0.691451 Force max component initial, final = 0.86267 0.492085 Final line search alpha, max atom move = 2.1476e-08 1.0568e-08 Iterations, force evaluations = 12 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023426 | 0.023426 | 0.023426 | 0.0 | 78.81 Neigh | 0.0030999 | 0.0030999 | 0.0030999 | 0.0 | 10.43 Comm | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002213 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17721 -515.73172 -515.73172 129.56944 -96.067892 702.59878 -217.82258 -515.73172 0 17722 -515.73172 -515.73172 129.56944 -96.067892 702.59878 -217.82258 -515.73172 0 Loop time of 0.0167038 on 1 procs for 1 steps with 116 atoms 119.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.731716106 -515.731716106 -515.731716106 Force two-norm initial, final = 0.594204 0.594204 Force max component initial, final = 0.555181 0.555181 Final line search alpha, max atom move = 3.43554e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014803 | 0.014803 | 0.014803 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001404 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17722 -515.72461 -515.72461 223.64384 -75.036551 705.31294 40.655146 -515.72461 0 17723 -515.72461 -515.72461 223.64384 -75.036551 705.31294 40.655146 -515.72461 0 Loop time of 0.0160549 on 1 procs for 1 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 = -515.724612178 -515.724612178 -515.724612178 Force two-norm initial, final = 0.571197 0.571197 Force max component initial, final = 0.557326 0.557326 Final line search alpha, max atom move = 3.42232e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014316 | 0.014316 | 0.014316 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001292 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17723 -515.73091 -515.73091 264.3764 -1.2229272 631.11692 163.2352 -515.73091 0 17724 -515.73091 -515.73091 264.3764 -1.2229272 631.11692 163.2352 -515.73091 0 Loop time of 0.0189772 on 1 procs for 1 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.730914096 -515.730914096 -515.730914096 Force two-norm initial, final = 0.522785 0.522785 Force max component initial, final = 0.498697 0.498697 Final line search alpha, max atom move = 3.82466e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016726 | 0.016726 | 0.016726 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.10 Other | | 0.001699 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17724 -515.75008 -515.75008 238.04532 96.713047 478.39217 139.03076 -515.75008 0 17725 -515.75008 -515.75008 238.04532 96.713047 478.39217 139.03076 -515.75008 0 Loop time of 0.0200021 on 1 procs for 1 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 = -515.750083744 -515.750083744 -515.750083744 Force two-norm initial, final = 0.409365 0.409365 Force max component initial, final = 0.378017 0.378017 Final line search alpha, max atom move = 5.04567e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017644 | 0.017644 | 0.017644 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001783 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17725 -515.78063 -515.78063 140.04616 190.94478 251.06131 -21.867611 -515.78063 0 17726 -515.78063 -515.78063 140.04616 190.94478 251.06131 -21.867611 -515.78063 0 Loop time of 0.0199258 on 1 procs for 1 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 = -515.780625482 -515.780625482 -515.780625482 Force two-norm initial, final = 0.290026 0.290026 Force max component initial, final = 0.198384 0.198384 Final line search alpha, max atom move = 9.61442e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017352 | 0.017352 | 0.017352 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001923 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17726 -515.81987 -515.81987 -16.977864 284.05831 -43.401434 -291.59047 -515.81987 0 17731 -515.82179 -515.82179 64.096044 97.753777 -107.00782 201.54217 -515.82179 0 Loop time of 0.0233991 on 1 procs for 5 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.819868688 -515.821789511 -515.821789511 Force two-norm initial, final = 0.414262 0.209828 Force max component initial, final = 0.23041 0.159274 Final line search alpha, max atom move = 1.7755e-07 2.8279e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018381 | 0.018381 | 0.018381 | 0.0 | 78.55 Neigh | 0.0023742 | 0.0023742 | 0.0023742 | 0.0 | 10.15 Comm | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.001852 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17731 -515.86675 -515.86675 -110.56404 263.15332 -462.48269 -132.36276 -515.86675 0 17737 -515.86813 -515.86813 72.222292 160.46119 -60.041169 116.24686 -515.86813 0 Loop time of 0.0219011 on 1 procs for 6 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 = -515.866751943 -515.868127766 -515.868127766 Force two-norm initial, final = 0.4645 0.179141 Force max component initial, final = 0.365416 0.126755 Final line search alpha, max atom move = 3.0095e-07 3.8147e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018557 | 0.018557 | 0.018557 | 0.0 | 84.73 Neigh | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 3.68 Comm | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001825 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17737 -515.91092 -515.91092 -62.277571 463.09753 -451.08757 -198.84268 -515.91092 0 17741 -515.91108 -515.91108 54.903204 47.388593 41.461896 75.859121 -515.91108 0 Loop time of 0.0354431 on 1 procs for 4 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 = -515.910915834 -515.911084008 -515.911084008 Force two-norm initial, final = 0.549801 0.150326 Force max component initial, final = 0.36585 0.0599305 Final line search alpha, max atom move = 3.1826e-07 1.90735e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030969 | 0.030969 | 0.030969 | 0.0 | 87.38 Neigh | 0.0019631 | 0.0019631 | 0.0019631 | 0.0 | 5.54 Comm | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 2.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Other | | 0.001767 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17741 -515.9409 -515.9409 -17.07266 447.01037 -349.17769 -149.05066 -515.9409 0 17743 -515.94107 -515.94107 30.3442 -50.286306 58.578742 82.740164 -515.94107 0 Loop time of 0.0563731 on 1 procs for 2 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.94090452 -515.94107498 -515.94107498 Force two-norm initial, final = 0.503019 0.214204 Force max component initial, final = 0.353118 0.0653646 Final line search alpha, max atom move = 2.08622e-07 1.36365e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053376 | 0.053376 | 0.053376 | 0.0 | 94.68 Neigh | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 1.42 Comm | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Other | | 0.001571 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17743 -515.94917 -515.94917 22.908757 372.70151 -309.80591 5.8306695 -515.94917 0 17744 -515.94917 -515.94917 22.908757 372.70151 -309.80591 5.8306695 -515.94917 0 Loop time of 0.028441 on 1 procs for 1 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.949169969 -515.949169969 -515.949169969 Force two-norm initial, final = 0.438641 0.438641 Force max component initial, final = 0.294408 0.294408 Final line search alpha, max atom move = 6.47858e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026641 | 0.026641 | 0.026641 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.06 Other | | 0.001315 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17744 -515.92931 -515.92931 84.430151 757.88927 -639.25361 134.65479 -515.92931 0 17745 -515.92931 -515.92931 84.430151 757.88927 -639.25361 134.65479 -515.92931 0 Loop time of 0.0494158 on 1 procs for 1 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 = -515.929314015 -515.929314015 -515.929314015 Force two-norm initial, final = 0.808104 0.808104 Force max component initial, final = 0.59868 0.59868 Final line search alpha, max atom move = 1.59296e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046237 | 0.046237 | 0.046237 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Other | | 0.002443 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17745 -515.87867 -515.87867 228.66829 1081.5343 -920.68962 525.16018 -515.87867 0 17748 -515.87882 -515.87882 3.1325163 34.101118 8.782399 -33.485968 -515.87882 0 Loop time of 0.0327721 on 1 procs for 3 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 = -515.878669809 -515.878815705 -515.878815705 Force two-norm initial, final = 1.19868 0.0854395 Force max component initial, final = 0.854338 0.0269282 Final line search alpha, max atom move = 1.40056e-06 3.77146e-08 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030157 | 0.030157 | 0.030157 | 0.0 | 92.02 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 2.30 Comm | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.06 Other | | 0.001341 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17748 -515.79741 -515.79741 241.837 291.22995 -220.37213 654.65318 -515.79741 0 17750 -515.79742 -515.79742 77.289489 123.7565 -254.28203 362.39399 -515.79742 0 Loop time of 0.0363431 on 1 procs for 2 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 = -515.797412349 -515.797417514 -515.797417514 Force two-norm initial, final = 0.632493 0.425369 Force max component initial, final = 0.517197 0.286305 Final line search alpha, max atom move = 6.66194e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032581 | 0.032581 | 0.032581 | 0.0 | 89.65 Neigh | 0.001543 | 0.001543 | 0.001543 | 0.0 | 4.25 Comm | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.06 Other | | 0.001576 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17750 -515.68634 -515.68634 411.44149 297.04199 -433.65744 1370.9399 -515.68634 0 17778 -515.69678 -515.69678 69.201583 -97.216376 189.96873 114.85239 -515.69678 0 Loop time of 0.111531 on 1 procs for 28 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.686343371 -515.696781138 -515.696781138 Force two-norm initial, final = 1.2778 0.195917 Force max component initial, final = 1.08319 0.150185 Final line search alpha, max atom move = 2.71611e-07 4.07918e-08 Iterations, force evaluations = 28 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064456 | 0.064456 | 0.064456 | 0.0 | 57.79 Neigh | 0.041686 | 0.041686 | 0.041686 | 0.0 | 37.38 Comm | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.04 Other | | 0.003485 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17778 -515.57396 -515.57396 455.51094 -24.211217 84.22922 1306.5148 -515.57396 0 17787 -515.57907 -515.57907 344.25288 141.17688 501.19414 390.38762 -515.57907 0 Loop time of 0.0617011 on 1 procs for 9 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 = -515.573960291 -515.57906624 -515.57906624 Force two-norm initial, final = 1.09571 0.523671 Force max component initial, final = 1.03264 0.396247 Final line search alpha, max atom move = 2.65159e-08 1.05068e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050052 | 0.050052 | 0.050052 | 0.0 | 81.12 Neigh | 0.0072434 | 0.0072434 | 0.0072434 | 0.0 | 11.74 Comm | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.05 Other | | 0.002943 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17787 -515.44451 -515.44451 753.1012 87.110323 430.85418 1741.3391 -515.44451 0 17796 -515.45395 -515.45395 474.42122 513.48357 311.08449 598.69558 -515.45395 0 Loop time of 0.0341611 on 1 procs for 9 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 = -515.444511288 -515.453953674 -515.453953674 Force two-norm initial, final = 1.50106 0.687934 Force max component initial, final = 1.37654 0.473206 Final line search alpha, max atom move = 1.86276e-08 8.8147e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024382 | 0.024382 | 0.024382 | 0.0 | 71.37 Neigh | 0.0057776 | 0.0057776 | 0.0057776 | 0.0 | 16.91 Comm | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.002753 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17796 -515.31541 -515.31541 872.91345 333.44332 268.77665 2016.5204 -515.31541 0 17800 -515.32099 -515.32099 -1292.9594 -2634.7487 -2508.4094 1264.2799 -515.32099 0 17805 -515.32721 -515.32721 684.88628 526.61746 623.96511 904.07626 -515.32721 0 Loop time of 0.029525 on 1 procs for 9 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.315414018 -515.327206127 -515.327206127 Force two-norm initial, final = 1.71953 0.982464 Force max component initial, final = 1.59452 0.714759 Final line search alpha, max atom move = 1.24369e-08 8.88937e-09 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020437 | 0.020437 | 0.020437 | 0.0 | 69.22 Neigh | 0.0058913 | 0.0058913 | 0.0058913 | 0.0 | 19.95 Comm | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 3.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.09 Other | | 0.002051 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17805 -515.19028 -515.19028 1055.0669 246.72812 604.36076 2314.1119 -515.19028 0 17814 -515.20345 -515.20345 1034.3963 655.53004 914.43453 1533.2244 -515.20345 0 Loop time of 0.0331249 on 1 procs for 9 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 = -515.190275733 -515.203451256 -515.203451256 Force two-norm initial, final = 1.98588 1.51846 Force max component initial, final = 1.83028 1.21248 Final line search alpha, max atom move = 3.9194e-09 4.7522e-09 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023552 | 0.023552 | 0.023552 | 0.0 | 71.10 Neigh | 0.0058949 | 0.0058949 | 0.0058949 | 0.0 | 17.80 Comm | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 3.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.10 Other | | 0.002463 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17814 -515.07244 -515.07244 1380.4174 334.14588 924.58782 2882.5186 -515.07244 0 17821 -515.0826 -515.0826 44.922204 112.71131 103.37108 -81.315785 -515.0826 0 Loop time of 0.02808 on 1 procs for 7 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 = -515.072440904 -515.082602235 -515.082602235 Force two-norm initial, final = 2.4735 0.320941 Force max component initial, final = 2.28018 0.0933413 Final line search alpha, max atom move = 9.60785e-08 8.9681e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020458 | 0.020458 | 0.020458 | 0.0 | 72.86 Neigh | 0.0046096 | 0.0046096 | 0.0046096 | 0.0 | 16.42 Comm | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.10 Other | | 0.002011 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17821 -514.96446 -514.96446 377.35594 -160.9593 143.72642 1149.3007 -514.96446 0 17833 -514.97993 -514.97993 139.87915 237.49288 142.16514 39.979426 -514.97993 0 Loop time of 0.0340931 on 1 procs for 12 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 = -514.964459645 -514.979932307 -514.979932307 Force two-norm initial, final = 1.00239 0.294129 Force max component initial, final = 0.909965 0.188128 Final line search alpha, max atom move = 9.98733e-08 1.8789e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024734 | 0.024734 | 0.024734 | 0.0 | 72.55 Neigh | 0.0055571 | 0.0055571 | 0.0055571 | 0.0 | 16.30 Comm | 0.001236 | 0.001236 | 0.001236 | 0.0 | 3.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.09 Other | | 0.002537 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17833 -514.87472 -514.87472 491.81399 93.9662 205.31569 1176.1601 -514.87472 0 17845 -514.88523 -514.88523 272.69818 80.512084 232.52538 505.05709 -514.88523 0 Loop time of 0.0355589 on 1 procs for 12 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.87471549 -514.885234362 -514.885234362 Force two-norm initial, final = 1.05581 0.515039 Force max component initial, final = 0.931509 0.400017 Final line search alpha, max atom move = 4.18808e-08 1.6753e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025107 | 0.025107 | 0.025107 | 0.0 | 70.61 Neigh | 0.0066919 | 0.0066919 | 0.0066919 | 0.0 | 18.82 Comm | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.002464 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19528 ave 19528 max 19528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19528 Ave neighs/atom = 168.345 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17845 -514.79673 -514.79673 638.53057 84.862899 306.39636 1524.3324 -514.79673 0 17862 -514.81078 -514.81078 28.015733 204.04482 -320.8626 200.86498 -514.81078 0 Loop time of 0.0417721 on 1 procs for 17 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 = -514.796733776 -514.810775177 -514.810775177 Force two-norm initial, final = 1.33497 0.392796 Force max component initial, final = 1.20756 0.254252 Final line search alpha, max atom move = 7.42938e-08 1.88894e-08 Iterations, force evaluations = 17 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029391 | 0.029391 | 0.029391 | 0.0 | 70.36 Neigh | 0.0076444 | 0.0076444 | 0.0076444 | 0.0 | 18.30 Comm | 0.0015533 | 0.0015533 | 0.0015533 | 0.0 | 3.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.10 Other | | 0.00314 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4179 ave 4179 max 4179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17862 -514.74652 -514.74652 355.63558 299.78948 -248.76928 1015.8866 -514.74652 0 17864 -514.74663 -514.74663 35.763837 26.632883 -335.02893 415.68756 -514.74663 0 Loop time of 0.0252161 on 1 procs for 2 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 = -514.746516652 -514.746627011 -514.746627011 Force two-norm initial, final = 0.898176 0.492565 Force max component initial, final = 0.805229 0.329492 Final line search alpha, max atom move = 2.89438e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020707 | 0.020707 | 0.020707 | 0.0 | 82.12 Neigh | 0.00155 | 0.00155 | 0.00155 | 0.0 | 6.15 Comm | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.002131 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17864 -514.69953 -514.69953 287.42713 110.57975 -278.91878 1030.6204 -514.69953 0 17882 -514.71433 -514.71433 79.594876 154.7342 89.359722 -5.3092932 -514.71433 0 Loop time of 0.044646 on 1 procs for 18 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 = -514.699527095 -514.714327955 -514.714327955 Force two-norm initial, final = 0.934236 0.23376 Force max component initial, final = 0.817058 0.122709 Final line search alpha, max atom move = 1.55436e-07 1.90735e-08 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030279 | 0.030279 | 0.030279 | 0.0 | 67.82 Neigh | 0.0094512 | 0.0094512 | 0.0094512 | 0.0 | 21.17 Comm | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.003201 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17882 -514.69035 -514.69035 226.72708 215.52909 118.19591 346.45623 -514.69035 0 17883 -514.69035 -514.69035 226.72708 215.52909 118.19591 346.45623 -514.69035 0 Loop time of 0.0183179 on 1 procs for 1 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 = -514.690346029 -514.690346029 -514.690346029 Force two-norm initial, final = 0.381277 0.381277 Force max component initial, final = 0.274771 0.274771 Final line search alpha, max atom move = 6.94159e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015443 | 0.015443 | 0.015443 | 0.0 | 84.31 Neigh | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 4.18 Comm | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.08 Other | | 0.001556 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17883 -514.6845 -514.6845 265.42087 241.6239 114.35558 440.28314 -514.6845 0 17884 -514.6845 -514.6845 265.42087 241.6239 114.35558 440.28314 -514.6845 0 Loop time of 0.0159299 on 1 procs for 1 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 = -514.684503385 -514.684503385 -514.684503385 Force two-norm initial, final = 0.448164 0.448164 Force max component initial, final = 0.349184 0.349184 Final line search alpha, max atom move = 5.4623e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013321 | 0.013321 | 0.013321 | 0.0 | 83.62 Neigh | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 5.17 Comm | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.09 Other | | 0.001268 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17884 -514.69714 -514.69714 191.73019 234.39215 76.259258 264.53917 -514.69714 0 17886 -514.69714 -514.69714 83.120429 118.04151 -6.5841895 137.90397 -514.69714 0 Loop time of 0.0244782 on 1 procs for 2 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 = -514.697141789 -514.697144715 -514.697144715 Force two-norm initial, final = 0.33684 0.228001 Force max component initial, final = 0.209804 0.109374 Final line search alpha, max atom move = 1.74388e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019338 | 0.019338 | 0.019338 | 0.0 | 79.00 Neigh | 0.0021901 | 0.0021901 | 0.0021901 | 0.0 | 8.95 Comm | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.002129 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17886 -514.7276 -514.7276 -101.62708 72.254711 -75.031888 -302.10405 -514.7276 0 17888 -514.7276 -514.7276 162.7237 141.17696 138.65507 208.33908 -514.7276 0 Loop time of 0.0190971 on 1 procs for 2 steps with 116 atoms 104.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.727597472 -514.727603489 -514.727603489 Force two-norm initial, final = 0.327842 0.307471 Force max component initial, final = 0.239611 0.165242 Final line search alpha, max atom move = 1.18725e-07 1.96184e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015714 | 0.015714 | 0.015714 | 0.0 | 82.29 Neigh | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 6.13 Comm | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.11 Other | | 0.001603 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17888 -514.77451 -514.77451 -124.96551 55.419017 47.563238 -477.87878 -514.77451 0 17890 -514.77464 -514.77464 241.46352 169.16666 170.63134 384.59256 -514.77464 0 Loop time of 0.0199399 on 1 procs for 2 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 = -514.774511404 -514.774636626 -514.774636626 Force two-norm initial, final = 0.509619 0.489655 Force max component initial, final = 0.378967 0.305007 Final line search alpha, max atom move = 2.74821e-08 8.38222e-09 Iterations, force evaluations = 2 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01654 | 0.01654 | 0.01654 | 0.0 | 82.95 Neigh | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 5.74 Comm | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.14 Other | | 0.001626 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17890 -514.83595 -514.83595 -116.33581 77.296837 69.265055 -495.56933 -514.83595 0 17892 -514.8363 -514.8363 439.39919 191.60808 195.42546 931.16404 -514.8363 0 Loop time of 0.022887 on 1 procs for 2 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.835953038 -514.836301954 -514.836301954 Force two-norm initial, final = 0.670457 0.933439 Force max component initial, final = 0.392911 0.738373 Final line search alpha, max atom move = 8.8599e-09 6.54191e-09 Iterations, force evaluations = 2 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019381 | 0.019381 | 0.019381 | 0.0 | 84.68 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 3.42 Comm | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002004 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17892 -514.90911 -514.90911 61.956712 162.5247 95.720086 -72.374646 -514.90911 0 17898 -514.92843 -514.92843 228.55887 257.55122 124.93272 303.19268 -514.92843 0 Loop time of 0.0229061 on 1 procs for 6 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.90911181 -514.928433659 -514.928433659 Force two-norm initial, final = 0.789293 0.417153 Force max component initial, final = 0.266294 0.240251 Final line search alpha, max atom move = 5.8275e-08 1.40006e-08 Iterations, force evaluations = 6 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018816 | 0.018816 | 0.018816 | 0.0 | 82.15 Neigh | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 6.78 Comm | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.001822 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17898 -515.02135 -515.02135 -148.03917 390.34222 37.62757 -872.08731 -515.02135 0 17900 -515.02147 -515.02147 222.47737 162.27473 140.26356 364.89381 -515.02147 0 Loop time of 0.0183949 on 1 procs for 2 steps with 116 atoms 108.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.021350564 -515.021466386 -515.021466386 Force two-norm initial, final = 0.861935 0.530367 Force max component initial, final = 0.69095 0.289163 Final line search alpha, max atom move = 3.96454e-08 1.1464e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015649 | 0.015649 | 0.015649 | 0.0 | 85.07 Neigh | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 4.27 Comm | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.05 Other | | 0.001428 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17900 -515.11671 -515.11671 -124.97409 381.629 70.786932 -827.33821 -515.11671 0 17906 -515.1377 -515.1377 134.87479 548.05811 -138.9379 -4.4958527 -515.1377 0 Loop time of 0.024066 on 1 procs for 6 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 = -515.116708849 -515.137700137 -515.137700137 Force two-norm initial, final = 0.98754 0.536348 Force max component initial, final = 0.655354 0.433981 Final line search alpha, max atom move = 3.03008e-08 1.315e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020429 | 0.020429 | 0.020429 | 0.0 | 84.89 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 3.35 Comm | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.16 Other | | 0.002081 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17906 -515.24481 -515.24481 -237.70968 800.46163 -178.99131 -1334.5994 -515.24481 0 17921 -515.2675 -515.2675 182.83196 714.60337 -54.180124 -111.92737 -515.2675 0 Loop time of 0.0377021 on 1 procs for 15 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 = -515.244810263 -515.267495416 -515.267495416 Force two-norm initial, final = 1.33606 0.611583 Force max component initial, final = 1.05672 0.565393 Final line search alpha, max atom move = 1.74662e-08 9.87525e-09 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029045 | 0.029045 | 0.029045 | 0.0 | 77.04 Neigh | 0.0044112 | 0.0044112 | 0.0044112 | 0.0 | 11.70 Comm | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002963 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17921 -515.39131 -515.39131 -269.16926 915.39042 -60.173605 -1662.7246 -515.39131 0 17923 -515.39203 -515.39203 297.22314 393.74484 190.21291 307.71165 -515.39203 0 Loop time of 0.0210321 on 1 procs for 2 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 = -515.391311526 -515.392034107 -515.392034107 Force two-norm initial, final = 1.54611 0.557043 Force max component initial, final = 1.31567 0.31134 Final line search alpha, max atom move = 2.40638e-08 7.492e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017802 | 0.017802 | 0.017802 | 0.0 | 84.64 Neigh | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 3.89 Comm | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.11 Other | | 0.00177 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17923 -515.50575 -515.50575 -168.32336 471.95376 195.79794 -1172.7218 -515.50575 0 17935 -515.52917 -515.52917 126.33229 566.68576 -219.21541 31.526524 -515.52917 0 Loop time of 0.0388741 on 1 procs for 12 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.505746712 -515.529171932 -515.529171932 Force two-norm initial, final = 1.22611 0.540558 Force max component initial, final = 0.927634 0.448043 Final line search alpha, max atom move = 2.31256e-08 1.03613e-08 Iterations, force evaluations = 12 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031132 | 0.031132 | 0.031132 | 0.0 | 80.08 Neigh | 0.0030367 | 0.0030367 | 0.0030367 | 0.0 | 7.81 Comm | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.10 Other | | 0.003371 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17935 -515.65318 -515.65318 -402.06461 521.56479 -172.96467 -1554.7939 -515.65318 0 17938 -515.65358 -515.65358 315.90519 474.99696 278.08607 194.63255 -515.65358 0 Loop time of 0.0245302 on 1 procs for 3 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 = -515.653184164 -515.653580077 -515.653580077 Force two-norm initial, final = 1.34685 0.572675 Force max component initial, final = 1.22926 0.375314 Final line search alpha, max atom move = 2.54101e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020523 | 0.020523 | 0.020523 | 0.0 | 83.66 Neigh | 0.001137 | 0.001137 | 0.001137 | 0.0 | 4.64 Comm | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 2.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.11 Other | | 0.002116 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17938 -515.75882 -515.75882 -175.3136 303.83698 342.29902 -1172.0768 -515.75882 0 17955 -515.79206 -515.79206 161.97406 149.36811 127.91498 208.63908 -515.79206 0 Loop time of 0.0438831 on 1 procs for 17 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 = -515.758820898 -515.792063227 -515.792063227 Force two-norm initial, final = 1.17473 0.307017 Force max component initial, final = 0.92629 0.164915 Final line search alpha, max atom move = 6.79421e-08 1.12047e-08 Iterations, force evaluations = 17 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031621 | 0.031621 | 0.031621 | 0.0 | 72.06 Neigh | 0.0071247 | 0.0071247 | 0.0071247 | 0.0 | 16.24 Comm | 0.001586 | 0.001586 | 0.001586 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.08 Other | | 0.003519 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17955 -515.89367 -515.89367 -267.72261 -96.17256 280.3118 -987.30708 -515.89367 0 17957 -515.89398 -515.89398 273.47113 251.222 338.5549 230.63649 -515.89398 0 Loop time of 0.0204182 on 1 procs for 2 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 = -515.893671003 -515.893982629 -515.893982629 Force two-norm initial, final = 0.884664 0.513514 Force max component initial, final = 0.779897 0.267321 Final line search alpha, max atom move = 2.84001e-08 7.59194e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017301 | 0.017301 | 0.017301 | 0.0 | 84.73 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 3.85 Comm | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001693 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17957 -515.9662 -515.9662 -37.51124 -60.030748 541.52546 -594.02843 -515.9662 0 17962 -515.97961 -515.97961 546.51726 78.2948 728.76342 832.49354 -515.97961 0 Loop time of 0.028074 on 1 procs for 5 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 = -515.966199821 -515.979612192 -515.979612192 Force two-norm initial, final = 0.821719 0.928016 Force max component initial, final = 0.469092 0.657458 Final line search alpha, max atom move = 9.17501e-09 6.03219e-09 Iterations, force evaluations = 5 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023254 | 0.023254 | 0.023254 | 0.0 | 82.83 Neigh | 0.001523 | 0.001523 | 0.001523 | 0.0 | 5.43 Comm | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.002395 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17962 -516.02523 -516.02523 373.64858 -289.77938 1040.043 370.68213 -516.02523 0 17974 -516.04477 -516.04477 110.38649 152.26012 86.881354 92.017978 -516.04477 0 Loop time of 0.029947 on 1 procs for 12 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.025230943 -516.044773107 -516.044773107 Force two-norm initial, final = 0.955312 0.269003 Force max component initial, final = 0.820961 0.12023 Final line search alpha, max atom move = 1.28234e-07 1.54176e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025702 | 0.025702 | 0.025702 | 0.0 | 85.82 Neigh | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 2.51 Comm | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.08 Other | | 0.002587 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17974 -516.0571 -516.0571 60.491816 -299.66455 491.44279 -10.302788 -516.0571 0 17991 -516.07087 -516.07087 48.293038 223.35866 169.06146 -247.541 -516.07087 0 Loop time of 0.0408289 on 1 procs for 17 steps with 116 atoms 107.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.057099897 -516.070873865 -516.070873865 Force two-norm initial, final = 0.499983 0.334077 Force max component initial, final = 0.387951 0.195394 Final line search alpha, max atom move = 8.65141e-08 1.69043e-08 Iterations, force evaluations = 17 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030203 | 0.030203 | 0.030203 | 0.0 | 73.98 Neigh | 0.0059061 | 0.0059061 | 0.0059061 | 0.0 | 14.47 Comm | 0.001405 | 0.001405 | 0.001405 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.003274 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17991 -516.04997 -516.04997 89.662994 -293.46362 622.09017 -59.637565 -516.04997 0 18000 -516.05212 -516.05212 -120.05137 -316.7792 284.46185 -327.83676 -516.05212 0 18002 -516.05222 -516.05222 157.49974 108.09015 194.93608 169.473 -516.05222 0 Loop time of 0.030365 on 1 procs for 11 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 = -516.049970901 -516.052222688 -516.052222688 Force two-norm initial, final = 0.567396 0.267181 Force max component initial, final = 0.491069 0.153839 Final line search alpha, max atom move = 1.64775e-07 2.53489e-08 Iterations, force evaluations = 11 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024712 | 0.024712 | 0.024712 | 0.0 | 81.38 Neigh | 0.0024028 | 0.0024028 | 0.0024028 | 0.0 | 7.91 Comm | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 2.95 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.05 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002317 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18002 -516.08403 -516.08403 83.277545 99.618905 249.81615 -99.602421 -516.08403 0 18003 -516.08403 -516.08403 83.277545 99.618905 249.81615 -99.602421 -516.08403 0 Loop time of 0.032841 on 1 procs for 1 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 = -516.08402626 -516.08402626 -516.08402626 Force two-norm initial, final = 0.295604 0.295604 Force max component initial, final = 0.197194 0.197194 Final line search alpha, max atom move = 9.67245e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03017 | 0.03017 | 0.03017 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.08 Other | | 0.002009 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19568 ave 19568 max 19568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19568 Ave neighs/atom = 168.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18003 -516.04203 -516.04203 196.60975 -384.0991 724.83223 249.09611 -516.04203 0 18008 -516.04229 -516.04229 160.59718 -103.28444 341.17587 243.90011 -516.04229 0 Loop time of 0.0462079 on 1 procs for 5 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.042026657 -516.042294794 -516.042294794 Force two-norm initial, final = 0.691742 0.366353 Force max component initial, final = 0.572151 0.269266 Final line search alpha, max atom move = 7.08351e-08 1.90735e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043482 | 0.043482 | 0.043482 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.002073 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18008 -515.98429 -515.98429 362.67682 -462.95417 798.28491 752.69973 -515.98429 0 18021 -515.98625 -515.98625 225.18611 35.925236 133.15819 506.47489 -515.98625 0 Loop time of 0.0737829 on 1 procs for 13 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 = -515.984289682 -515.986252305 -515.986252305 Force two-norm initial, final = 0.955591 0.427094 Force max component initial, final = 0.630142 0.399804 Final line search alpha, max atom move = 3.88522e-08 1.55333e-08 Iterations, force evaluations = 13 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037211 | 0.037211 | 0.037211 | 0.0 | 50.43 Neigh | 0.017419 | 0.017419 | 0.017419 | 0.0 | 23.61 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 22.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.03 Other | | 0.002331 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18021 -515.92484 -515.92484 491.31303 -161.00889 538.3943 1096.5537 -515.92484 0 18023 -515.92484 -515.92484 235.0517 -276.09668 285.87931 695.37249 -515.92484 0 Loop time of 0.04883 on 1 procs for 2 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 = -515.924837843 -515.924838934 -515.924838934 Force two-norm initial, final = 0.983509 0.648719 Force max component initial, final = 0.865663 0.548975 Final line search alpha, max atom move = 1.73719e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043264 | 0.043264 | 0.043264 | 0.0 | 88.60 Neigh | 0.0024579 | 0.0024579 | 0.0024579 | 0.0 | 5.03 Comm | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.002206 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18023 -515.86637 -515.86637 503.30625 -406.61675 628.18184 1288.3536 -515.86637 0 18030 -515.86935 -515.86935 54.455903 -79.567171 264.67137 -21.736491 -515.86935 0 Loop time of 0.0486879 on 1 procs for 7 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 = -515.86636837 -515.869351295 -515.869351295 Force two-norm initial, final = 1.20922 0.280539 Force max component initial, final = 1.01722 0.209028 Final line search alpha, max atom move = 9.58726e-08 2.00401e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044242 | 0.044242 | 0.044242 | 0.0 | 90.87 Neigh | 0.001811 | 0.001811 | 0.001811 | 0.0 | 3.72 Comm | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.05 Other | | 0.001868 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18030 -515.82214 -515.82214 279.88392 -182.64703 514.88627 507.41253 -515.82214 0 18031 -515.82214 -515.82214 279.88392 -182.64703 514.88627 507.41253 -515.82214 0 Loop time of 0.0334091 on 1 procs for 1 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 = -515.822136654 -515.822136654 -515.822136654 Force two-norm initial, final = 0.611443 0.611443 Force max component initial, final = 0.406649 0.406649 Final line search alpha, max atom move = 2.3452e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030079 | 0.030079 | 0.030079 | 0.0 | 90.03 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 2.26 Comm | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.001884 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18031 -515.78578 -515.78578 448.39954 -276.36303 681.32016 940.24149 -515.78578 0 18038 -515.78938 -515.78938 144.57191 -346.62211 747.18193 33.155903 -515.78938 0 Loop time of 0.0763659 on 1 procs for 7 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 = -515.7857776 -515.789377568 -515.789377568 Force two-norm initial, final = 0.966151 0.674777 Force max component initial, final = 0.742587 0.590354 Final line search alpha, max atom move = 1.64412e-08 9.70612e-09 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070528 | 0.070528 | 0.070528 | 0.0 | 92.36 Neigh | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 2.27 Comm | 0.001102 | 0.001102 | 0.001102 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.04 Other | | 0.00297 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18038 -515.76747 -515.76747 273.76053 -391.04257 827.40159 384.92257 -515.76747 0 18039 -515.76747 -515.76747 273.76053 -391.04257 827.40159 384.92257 -515.76747 0 Loop time of 0.0356359 on 1 procs for 1 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.767474436 -515.767474436 -515.767474436 Force two-norm initial, final = 0.801831 0.801831 Force max component initial, final = 0.653628 0.653628 Final line search alpha, max atom move = 1.45905e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033127 | 0.033127 | 0.033127 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.15 Other | | 0.001882 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18039 -515.75899 -515.75899 355.27458 -375.20502 823.20341 617.82535 -515.75899 0 18040 -515.75899 -515.75899 355.27458 -375.20502 823.20341 617.82535 -515.75899 0 Loop time of 0.0480099 on 1 procs for 1 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 = -515.758985503 -515.758985503 -515.758985503 Force two-norm initial, final = 0.881974 0.881974 Force max component initial, final = 0.650311 0.650311 Final line search alpha, max atom move = 1.46649e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044925 | 0.044925 | 0.044925 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.07 Other | | 0.002337 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18040 -515.76424 -515.76424 385.8568 -303.2992 734.79415 726.07544 -515.76424 0 18041 -515.76424 -515.76424 385.8568 -303.2992 734.79415 726.07544 -515.76424 0 Loop time of 0.056896 on 1 procs for 1 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 = -515.764242673 -515.764242673 -515.764242673 Force two-norm initial, final = 0.869291 0.869291 Force max component initial, final = 0.58047 0.58047 Final line search alpha, max atom move = 1.64293e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052414 | 0.052414 | 0.052414 | 0.0 | 92.12 Neigh | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 2.15 Comm | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.05 Other | | 0.002397 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18041 -515.78267 -515.78267 354.17203 -202.0266 562.73962 701.80308 -515.78267 0 18068 -515.78267 -515.78267 352.63994 -202.58911 560.91201 699.59693 -515.78267 0 Loop time of 0.102669 on 1 procs for 27 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.782665218 -515.782665809 -515.782665809 Force two-norm initial, final = 0.758597 0.756571 Force max component initial, final = 0.554408 0.552665 Final line search alpha, max atom move = 0.00904707 0.005 Iterations, force evaluations = 27 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056489 | 0.056489 | 0.056489 | 0.0 | 55.02 Neigh | 0.023873 | 0.023873 | 0.023873 | 0.0 | 23.25 Comm | 0.017635 | 0.017635 | 0.017635 | 0.0 | 17.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.05 Other | | 0.00462 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18068 -515.81277 -515.81277 254.37461 -100.76023 310.81187 553.07219 -515.81277 0 18070 -515.81278 -515.81278 242.66735 -105.72168 298.55241 535.17132 -515.81278 0 Loop time of 0.0212021 on 1 procs for 2 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 = -515.812771896 -515.812775563 -515.812775563 Force two-norm initial, final = 0.580689 0.56656 Force max component initial, final = 0.436914 0.422774 Final line search alpha, max atom move = 2.25576e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016477 | 0.016477 | 0.016477 | 0.0 | 77.71 Neigh | 0.0023429 | 0.0023429 | 0.0023429 | 0.0 | 11.05 Comm | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.08 Other | | 0.001662 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18070 -515.8517 -515.8517 91.142046 3.5048012 -20.521384 290.44272 -515.8517 0 18079 -515.85694 -515.85694 602.68382 901.67559 492.7591 413.61676 -515.85694 0 Loop time of 0.0258379 on 1 procs for 9 steps with 116 atoms 108.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.851704105 -515.856939761 -515.856939761 Force two-norm initial, final = 0.447719 0.879413 Force max component initial, final = 0.229445 0.712304 Final line search alpha, max atom move = 1.56419e-08 1.11418e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020555 | 0.020555 | 0.020555 | 0.0 | 79.55 Neigh | 0.0024133 | 0.0024133 | 0.0024133 | 0.0 | 9.34 Comm | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.10 Other | | 0.00197 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18079 -515.90188 -515.90188 444.20836 1109.0665 105.65718 117.90136 -515.90188 0 18080 -515.90188 -515.90188 444.20836 1109.0665 105.65718 117.90136 -515.90188 0 Loop time of 0.0211172 on 1 procs for 1 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 = -515.901877914 -515.901877914 -515.901877914 Force two-norm initial, final = 0.902641 0.902641 Force max component initial, final = 0.875848 0.875848 Final line search alpha, max atom move = 1.08886e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018461 | 0.018461 | 0.018461 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.09 Other | | 0.002015 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18080 -515.94226 -515.94226 329.50442 1446.8038 -311.28866 -147.00192 -515.94226 0 18089 -515.94507 -515.94507 96.931087 -74.513187 245.9281 119.37834 -515.94507 0 Loop time of 0.024812 on 1 procs for 9 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.942255138 -515.945068444 -515.945068444 Force two-norm initial, final = 1.20627 0.236957 Force max component initial, final = 1.14256 0.194304 Final line search alpha, max atom move = 1.93869e-07 3.76696e-08 Iterations, force evaluations = 9 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020497 | 0.020497 | 0.020497 | 0.0 | 82.61 Neigh | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 6.39 Comm | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.001952 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18089 -515.97229 -515.97229 43.663766 388.94765 -199.04001 -58.91635 -515.97229 0 18090 -515.97229 -515.97229 43.663766 388.94765 -199.04001 -58.91635 -515.97229 0 Loop time of 0.0157859 on 1 procs for 1 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.972288524 -515.972288524 -515.972288524 Force two-norm initial, final = 0.363587 0.363587 Force max component initial, final = 0.307189 0.307189 Final line search alpha, max atom move = 6.20903e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014038 | 0.014038 | 0.014038 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.11 Other | | 0.001291 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18090 -515.97511 -515.97511 42.807951 850.37759 -634.6231 -87.330632 -515.97511 0 18095 -515.97561 -515.97561 192.09966 55.497168 -118.51738 639.3192 -515.97561 0 Loop time of 0.0227919 on 1 procs for 5 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.9751077 -515.975610079 -515.975610079 Force two-norm initial, final = 0.848019 0.520418 Force max component initial, final = 0.671625 0.505022 Final line search alpha, max atom move = 2.49183e-08 1.25843e-08 Iterations, force evaluations = 5 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018735 | 0.018735 | 0.018735 | 0.0 | 82.20 Neigh | 0.001534 | 0.001534 | 0.001534 | 0.0 | 6.73 Comm | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.08 Other | | 0.001767 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18095 -515.94768 -515.94768 247.52697 454.90618 -531.52089 819.19562 -515.94768 0 18096 -515.94768 -515.94768 247.52697 454.90618 -531.52089 819.19562 -515.94768 0 Loop time of 0.018892 on 1 procs for 1 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.947682451 -515.947682451 -515.947682451 Force two-norm initial, final = 0.853638 0.853638 Force max component initial, final = 0.646934 0.646934 Final line search alpha, max atom move = 1.47415e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015895 | 0.015895 | 0.015895 | 0.0 | 84.14 Neigh | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 4.26 Comm | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001596 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18096 -515.88576 -515.88576 389.68583 783.67742 -893.402 1278.7821 -515.88576 0 18100 -515.88639 -515.88639 -1127.8417 -1495.5009 -1096.1413 -791.88281 -515.88639 0 18106 -515.88734 -515.88734 119.70301 284.41179 -200.79002 275.48725 -515.88734 0 Loop time of 0.108909 on 1 procs for 10 steps with 116 atoms 29.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.885760714 -515.887343958 -515.887343958 Force two-norm initial, final = 1.39313 0.355032 Force max component initial, final = 1.00988 0.224604 Final line search alpha, max atom move = 8.49204e-08 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09671 | 0.09671 | 0.09671 | 0.0 | 88.80 Neigh | 0.0082159 | 0.0082159 | 0.0082159 | 0.0 | 7.54 Comm | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 1.11 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.03 Other | | 0.002724 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18106 -515.79475 -515.79475 372.8566 551.69822 -479.23983 1046.1114 -515.79475 0 18119 -515.7979 -515.7979 53.625287 45.987655 51.2043 63.683905 -515.7979 0 Loop time of 0.0337191 on 1 procs for 13 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 = -515.794750551 -515.797897481 -515.797897481 Force two-norm initial, final = 1.03985 0.132984 Force max component initial, final = 0.826285 0.0502951 Final line search alpha, max atom move = 3.79232e-07 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026111 | 0.026111 | 0.026111 | 0.0 | 77.44 Neigh | 0.003587 | 0.003587 | 0.003587 | 0.0 | 10.64 Comm | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.08 Other | | 0.00284 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18119 -515.67969 -515.67969 406.28152 235.91567 -150.47245 1133.4013 -515.67969 0 18145 -515.68841 -515.68841 222.4741 -260.96233 665.22592 263.15872 -515.68841 0 Loop time of 0.0621748 on 1 procs for 26 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.679685607 -515.68840503 -515.68840503 Force two-norm initial, final = 1.01775 0.608803 Force max component initial, final = 0.895457 0.525871 Final line search alpha, max atom move = 1.81352e-08 9.53674e-09 Iterations, force evaluations = 26 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044869 | 0.044869 | 0.044869 | 0.0 | 72.17 Neigh | 0.0095923 | 0.0095923 | 0.0095923 | 0.0 | 15.43 Comm | 0.0022824 | 0.0022824 | 0.0022824 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.09 Other | | 0.005373 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18145 -515.55595 -515.55595 628.9165 -184.09239 533.3607 1537.4812 -515.55595 0 18154 -515.56415 -515.56415 733.43005 1572.475 286.13727 341.6779 -515.56415 0 Loop time of 0.0315292 on 1 procs for 9 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 = -515.555945765 -515.564150727 -515.564150727 Force two-norm initial, final = 1.37169 1.29922 Force max component initial, final = 1.21499 1.24372 Final line search alpha, max atom move = 4.83083e-09 6.00819e-09 Iterations, force evaluations = 9 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026078 | 0.026078 | 0.026078 | 0.0 | 82.71 Neigh | 0.0023379 | 0.0023379 | 0.0023379 | 0.0 | 7.42 Comm | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.00216 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18154 -515.42212 -515.42212 1160.8678 1515.2573 203.32876 1764.0172 -515.42212 0 18185 -515.44154 -515.44154 66.779395 110.81919 33.755975 55.763023 -515.44154 0 Loop time of 0.116584 on 1 procs for 31 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.422124212 -515.441539275 -515.441539275 Force two-norm initial, final = 1.91742 0.122793 Force max component initial, final = 1.3941 0.0876252 Final line search alpha, max atom move = 6.97057e-07 6.10798e-08 Iterations, force evaluations = 31 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085336 | 0.085336 | 0.085336 | 0.0 | 73.20 Neigh | 0.0088825 | 0.0088825 | 0.0088825 | 0.0 | 7.62 Comm | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.04 Other | | 0.02023 | | | 17.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18185 -515.30645 -515.30645 449.45713 -77.346625 -2.3677474 1428.0858 -515.30645 0 18195 -515.31259 -515.31259 193.34048 44.973145 257.30063 277.74767 -515.31259 0 Loop time of 0.080585 on 1 procs for 10 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 = -515.306448115 -515.312592677 -515.312592677 Force two-norm initial, final = 1.19957 0.321152 Force max component initial, final = 1.12962 0.219665 Final line search alpha, max atom move = 8.68297e-08 1.90735e-08 Iterations, force evaluations = 10 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064299 | 0.064299 | 0.064299 | 0.0 | 79.79 Neigh | 0.011449 | 0.011449 | 0.011449 | 0.0 | 14.21 Comm | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.003203 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 15 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18195 -515.17687 -515.17687 558.07031 -240.38255 249.53995 1665.0535 -515.17687 0 18200 -515.18425 -515.18425 -729.99483 -709.3601 -650.76695 -829.85744 -515.18425 0 18204 -515.18666 -515.18666 742.05622 1019.3957 299.06192 907.71106 -515.18666 0 Loop time of 0.0782158 on 1 procs for 9 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 = -515.176871493 -515.186662744 -515.186662744 Force two-norm initial, final = 1.43343 1.11724 Force max component initial, final = 1.3174 0.806989 Final line search alpha, max atom move = 6.31696e-09 5.09772e-09 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065238 | 0.065238 | 0.065238 | 0.0 | 83.41 Neigh | 0.0055802 | 0.0055802 | 0.0055802 | 0.0 | 7.13 Comm | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 1.58 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.03 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Other | | 0.006109 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18204 -515.05633 -515.05633 1094.2717 702.64698 328.45058 2251.7176 -515.05633 0 18229 -515.07341 -515.07341 16.517503 162.34898 -10.574209 -102.22226 -515.07341 0 Loop time of 0.147208 on 1 procs for 25 steps with 116 atoms 32.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.056331266 -515.073412769 -515.073412769 Force two-norm initial, final = 1.9541 0.17903 Force max component initial, final = 1.78163 0.128557 Final line search alpha, max atom move = 2.96732e-07 3.8147e-08 Iterations, force evaluations = 25 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088046 | 0.088046 | 0.088046 | 0.0 | 59.81 Neigh | 0.050515 | 0.050515 | 0.050515 | 0.0 | 34.32 Comm | 0.0053587 | 0.0053587 | 0.0053587 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Other | | 0.003253 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18229 -514.95832 -514.95832 348.98142 -96.93236 45.798 1098.0786 -514.95832 0 18249 -514.9718 -514.9718 71.838529 123.1815 80.659796 11.674288 -514.9718 0 Loop time of 0.0852292 on 1 procs for 20 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 = -514.958323288 -514.971799437 -514.971799437 Force two-norm initial, final = 0.951132 0.181644 Force max component initial, final = 0.869564 0.0975975 Final line search alpha, max atom move = 2.27177e-07 2.21719e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068033 | 0.068033 | 0.068033 | 0.0 | 79.82 Neigh | 0.012109 | 0.012109 | 0.012109 | 0.0 | 14.21 Comm | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.04 Other | | 0.003427 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18249 -514.87614 -514.87614 418.48081 25.438993 154.95256 1075.0509 -514.87614 0 18265 -514.87972 -514.87972 234.05456 135.37754 388.96924 177.81691 -514.87972 0 Loop time of 0.0806789 on 1 procs for 16 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 = -514.876141713 -514.879715134 -514.879715134 Force two-norm initial, final = 0.889773 0.384993 Force max component initial, final = 0.851703 0.308251 Final line search alpha, max atom move = 6.18765e-08 1.90735e-08 Iterations, force evaluations = 16 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059767 | 0.059767 | 0.059767 | 0.0 | 74.08 Neigh | 0.016987 | 0.016987 | 0.016987 | 0.0 | 21.06 Comm | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.03 Other | | 0.002653 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18265 -514.79886 -514.79886 598.60697 178.17102 466.16004 1151.4898 -514.79886 0 18287 -514.80569 -514.80569 115.81584 91.784049 249.08615 6.5773341 -514.80569 0 Loop time of 0.0939031 on 1 procs for 22 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.798863353 -514.805687803 -514.805687803 Force two-norm initial, final = 1.04739 0.276494 Force max component initial, final = 0.912466 0.197452 Final line search alpha, max atom move = 9.65981e-08 1.90735e-08 Iterations, force evaluations = 22 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061456 | 0.061456 | 0.061456 | 0.0 | 65.45 Neigh | 0.0086582 | 0.0086582 | 0.0086582 | 0.0 | 9.22 Comm | 0.0081515 | 0.0081515 | 0.0081515 | 0.0 | 8.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.05 Other | | 0.01559 | | | 16.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4317 ave 4317 max 4317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19504 Ave neighs/atom = 168.138 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18287 -514.74374 -514.74374 447.24884 202.40981 318.8341 820.5026 -514.74374 0 18300 -514.74867 -514.74867 134.60473 114.80465 105.70696 183.3026 -514.74867 0 18301 -514.74867 -514.74867 134.60473 114.80465 105.70696 183.3026 -514.74867 0 Loop time of 0.0687239 on 1 procs for 14 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 = -514.74374211 -514.748673643 -514.748673643 Force two-norm initial, final = 0.797616 0.265196 Force max component initial, final = 0.650455 0.14533 Final line search alpha, max atom move = 1.10785e-07 1.61003e-08 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037213 | 0.037213 | 0.037213 | 0.0 | 54.15 Neigh | 0.02621 | 0.02621 | 0.02621 | 0.0 | 38.14 Comm | 0.001857 | 0.001857 | 0.001857 | 0.0 | 2.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.03 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.06 Other | | 0.003381 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18301 -514.70672 -514.70672 383.17048 216.35629 156.46586 776.68929 -514.70672 0 18305 -514.70675 -514.70675 210.62435 83.534559 35.092402 513.2461 -514.70675 0 Loop time of 0.024781 on 1 procs for 4 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 = -514.706715862 -514.706746404 -514.706746404 Force two-norm initial, final = 0.712396 0.503899 Force max component initial, final = 0.61592 0.40702 Final line search alpha, max atom move = 4.68613e-08 1.90735e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018873 | 0.018873 | 0.018873 | 0.0 | 76.16 Neigh | 0.0031233 | 0.0031233 | 0.0031233 | 0.0 | 12.60 Comm | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.001859 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18305 -514.6823 -514.6823 356.50492 144.4697 59.305768 865.73928 -514.6823 0 18319 -514.68953 -514.68953 183.76125 145.73974 231.169 174.37503 -514.68953 0 Loop time of 0.0413699 on 1 procs for 14 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 = -514.682297673 -514.689530812 -514.689530812 Force two-norm initial, final = 0.788804 0.354316 Force max component initial, final = 0.686606 0.183415 Final line search alpha, max atom move = 9.39896e-08 1.72391e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029984 | 0.029984 | 0.029984 | 0.0 | 72.48 Neigh | 0.0066786 | 0.0066786 | 0.0066786 | 0.0 | 16.14 Comm | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 3.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.10 Other | | 0.003216 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18319 -514.68485 -514.68485 217.96029 173.50884 225.22004 255.15199 -514.68485 0 18320 -514.68485 -514.68485 217.96029 173.50884 225.22004 255.15199 -514.68485 0 Loop time of 0.0185201 on 1 procs for 1 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 = -514.684854663 -514.684854663 -514.684854663 Force two-norm initial, final = 0.379306 0.379306 Force max component initial, final = 0.202447 0.202447 Final line search alpha, max atom move = 4.71073e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015123 | 0.015123 | 0.015123 | 0.0 | 81.66 Neigh | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 6.49 Comm | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.10 Other | | 0.001596 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18320 -514.69596 -514.69596 140.26375 159.51555 188.40355 72.872149 -514.69596 0 18321 -514.69596 -514.69596 140.26375 159.51555 188.40355 72.872149 -514.69596 0 Loop time of 0.0189261 on 1 procs for 1 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.695964964 -514.695964964 -514.695964964 Force two-norm initial, final = 0.335089 0.335089 Force max component initial, final = 0.149486 0.149486 Final line search alpha, max atom move = 6.37967e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016616 | 0.016616 | 0.016616 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001712 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18321 -514.72224 -514.72224 -48.267684 97.829035 123.48687 -366.11896 -514.72224 0 18335 -514.72861 -514.72861 45.851803 67.085365 108.52311 -38.053062 -514.72861 0 Loop time of 0.0354731 on 1 procs for 14 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 = -514.722243902 -514.728609468 -514.728609468 Force two-norm initial, final = 0.481273 0.170074 Force max component initial, final = 0.290493 0.0860892 Final line search alpha, max atom move = 3.72135e-07 3.20368e-08 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027153 | 0.027153 | 0.027153 | 0.0 | 76.55 Neigh | 0.0043824 | 0.0043824 | 0.0043824 | 0.0 | 12.35 Comm | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002725 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18335 -514.7731 -514.7731 -248.74184 -33.315027 20.587084 -733.49759 -514.7731 0 18337 -514.77326 -514.77326 191.0396 223.18301 241.60755 108.32825 -514.77326 0 Loop time of 0.0180149 on 1 procs for 2 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 = -514.773099542 -514.773256101 -514.773256101 Force two-norm initial, final = 0.634293 0.371429 Force max component initial, final = 0.581842 0.191604 Final line search alpha, max atom move = 4.8471e-08 9.28721e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01524 | 0.01524 | 0.01524 | 0.0 | 84.60 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 4.35 Comm | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.00142 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18337 -514.83123 -514.83123 -173.12009 113.84546 141.78531 -774.99105 -514.83123 0 18340 -514.8315 -514.8315 244.74426 150.64195 145.9812 437.60963 -514.8315 0 Loop time of 0.0223742 on 1 procs for 3 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 = -514.831229793 -514.831495154 -514.831495154 Force two-norm initial, final = 0.7776 0.592167 Force max component initial, final = 0.614601 0.347098 Final line search alpha, max atom move = 2.74756e-08 9.53674e-09 Iterations, force evaluations = 3 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017844 | 0.017844 | 0.017844 | 0.0 | 79.75 Neigh | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 8.67 Comm | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.08 Other | | 0.001833 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18340 -514.90037 -514.90037 -138.75462 101.94927 43.416619 -561.62973 -514.90037 0 18375 -514.92426 -514.92426 36.017334 27.823459 27.957743 52.270798 -514.92426 0 Loop time of 0.0661139 on 1 procs for 35 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.900367945 -514.924259538 -514.924259538 Force two-norm initial, final = 0.826527 0.0727724 Force max component initial, final = 0.445286 0.0414336 Final line search alpha, max atom move = 2.00259e-06 8.29744e-08 Iterations, force evaluations = 35 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04492 | 0.04492 | 0.04492 | 0.0 | 67.94 Neigh | 0.013862 | 0.013862 | 0.013862 | 0.0 | 20.97 Comm | 0.0025098 | 0.0025098 | 0.0025098 | 0.0 | 3.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.08 Other | | 0.004766 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18375 -515.01858 -515.01858 -352.47603 161.9164 -68.994098 -1150.3504 -515.01858 0 18377 -515.01888 -515.01888 259.72746 376.30295 291.42199 111.45744 -515.01888 0 Loop time of 0.0209601 on 1 procs for 2 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.018576835 -515.018877877 -515.018877877 Force two-norm initial, final = 0.967318 0.485284 Force max component initial, final = 0.911521 0.298055 Final line search alpha, max atom move = 2.92402e-08 8.71519e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017514 | 0.017514 | 0.017514 | 0.0 | 83.56 Neigh | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 4.72 Comm | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.08 Other | | 0.001783 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18377 -515.11561 -515.11561 -100.02853 597.89802 208.62354 -1106.6071 -515.11561 0 18383 -515.12845 -515.12845 19.732843 245.21463 -241.3229 55.306799 -515.12845 0 Loop time of 0.023788 on 1 procs for 6 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.115606231 -515.128449402 -515.128449402 Force two-norm initial, final = 1.17224 0.355164 Force max component initial, final = 0.876549 0.194159 Final line search alpha, max atom move = 6.45788e-08 1.25386e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020357 | 0.020357 | 0.020357 | 0.0 | 85.58 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 3.25 Comm | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.001954 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18383 -515.23413 -515.23413 -357.13132 496.32367 -297.98535 -1269.7323 -515.23413 0 18393 -515.24745 -515.24745 217.2849 46.356961 49.137636 556.36009 -515.24745 0 Loop time of 0.030719 on 1 procs for 10 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.234132755 -515.247445673 -515.247445673 Force two-norm initial, final = 1.20608 0.50932 Force max component initial, final = 1.00549 0.440628 Final line search alpha, max atom move = 2.73785e-08 1.20637e-08 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022048 | 0.022048 | 0.022048 | 0.0 | 71.77 Neigh | 0.0053525 | 0.0053525 | 0.0053525 | 0.0 | 17.42 Comm | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.08 Other | | 0.002183 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18393 -515.36162 -515.36162 -212.71956 239.0093 18.952599 -896.12058 -515.36162 0 18400 -515.37417 -515.37417 -551.62081 -828.23411 -810.1245 -16.503841 -515.37417 0 18414 -515.38542 -515.38542 181.44333 350.48553 369.70325 -175.85878 -515.38542 0 Loop time of 0.0521531 on 1 procs for 21 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 = -515.361621134 -515.38542279 -515.38542279 Force two-norm initial, final = 0.841778 0.457043 Force max component initial, final = 0.709223 0.292501 Final line search alpha, max atom move = 3.46972e-08 1.01489e-08 Iterations, force evaluations = 21 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03324 | 0.03324 | 0.03324 | 0.0 | 63.74 Neigh | 0.013267 | 0.013267 | 0.013267 | 0.0 | 25.44 Comm | 0.0020585 | 0.0020585 | 0.0020585 | 0.0 | 3.95 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.05 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.003522 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 29 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18414 -515.51018 -515.51018 -320.54134 435.32985 378.75242 -1775.7063 -515.51018 0 18416 -515.51073 -515.51073 315.82239 363.60302 344.22554 239.6386 -515.51073 0 Loop time of 0.0176742 on 1 procs for 2 steps with 116 atoms 113.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.510181353 -515.510728887 -515.510728887 Force two-norm initial, final = 1.52106 0.570635 Force max component initial, final = 1.40455 0.287448 Final line search alpha, max atom move = 2.89937e-08 8.33419e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014912 | 0.014912 | 0.014912 | 0.0 | 84.37 Neigh | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 4.59 Comm | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001394 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18416 -515.62187 -515.62187 -188.04678 304.59072 364.68132 -1233.4124 -515.62187 0 18423 -515.64271 -515.64271 21.623036 140.65011 226.10403 -301.88504 -515.64271 0 Loop time of 0.0276589 on 1 procs for 7 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.621873014 -515.642714723 -515.642714723 Force two-norm initial, final = 1.2573 0.442392 Force max component initial, final = 0.975244 0.238717 Final line search alpha, max atom move = 3.995e-08 9.53674e-09 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021871 | 0.021871 | 0.021871 | 0.0 | 79.07 Neigh | 0.0026574 | 0.0026574 | 0.0026574 | 0.0 | 9.61 Comm | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.08 Other | | 0.002219 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18423 -515.75276 -515.75276 -494.89121 -50.864367 292.86324 -1726.6725 -515.75276 0 18426 -515.75343 -515.75343 329.17988 333.00993 403.02891 251.50078 -515.75343 0 Loop time of 0.0214798 on 1 procs for 3 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.752761501 -515.753425753 -515.753425753 Force two-norm initial, final = 1.478 0.691819 Force max component initial, final = 1.36481 0.318367 Final line search alpha, max atom move = 1.49776e-08 4.76837e-09 Iterations, force evaluations = 3 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018143 | 0.018143 | 0.018143 | 0.0 | 84.46 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 3.53 Comm | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.001899 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18426 -515.84224 -515.84224 -118.85066 42.518005 500.63597 -899.70595 -515.84224 0 18440 -515.89197 -515.89197 419.83553 363.43022 605.8751 290.20126 -515.89197 0 Loop time of 0.0328469 on 1 procs for 14 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 = -515.842244345 -515.891967475 -515.891967475 Force two-norm initial, final = 1.11018 0.712987 Force max component initial, final = 0.710814 0.478414 Final line search alpha, max atom move = 1.99341e-08 9.53674e-09 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028272 | 0.028272 | 0.028272 | 0.0 | 86.07 Neigh | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 2.28 Comm | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.14 Other | | 0.00279 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18440 -515.97771 -515.97771 104.90364 48.288204 881.38772 -614.96502 -515.97771 0 18451 -515.99918 -515.99918 186.95414 72.256448 238.55966 250.04632 -515.99918 0 Loop time of 0.0381699 on 1 procs for 11 steps with 116 atoms 104.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.977710382 -515.99917891 -515.99917891 Force two-norm initial, final = 0.907508 0.359694 Force max component initial, final = 0.69589 0.197475 Final line search alpha, max atom move = 7.49153e-08 1.47939e-08 Iterations, force evaluations = 11 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027624 | 0.027624 | 0.027624 | 0.0 | 72.37 Neigh | 0.0059373 | 0.0059373 | 0.0059373 | 0.0 | 15.56 Comm | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.003189 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18451 -516.05143 -516.05143 18.586537 -288.94816 592.52908 -247.82131 -516.05143 0 18457 -516.05576 -516.05576 209.48394 329.90281 231.73965 66.809369 -516.05576 0 Loop time of 0.0286689 on 1 procs for 6 steps with 116 atoms 111.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.051427558 -516.055756859 -516.055756859 Force two-norm initial, final = 0.633662 0.400492 Force max component initial, final = 0.467769 0.260471 Final line search alpha, max atom move = 6.8349e-08 1.78029e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022784 | 0.022784 | 0.022784 | 0.0 | 79.47 Neigh | 0.0023172 | 0.0023172 | 0.0023172 | 0.0 | 8.08 Comm | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.10 Other | | 0.002573 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18457 -516.07323 -516.07323 158.3667 -108.19154 664.25533 -80.963707 -516.07323 0 18461 -516.07328 -516.07328 42.789427 -142.81765 370.07004 -98.884115 -516.07328 0 Loop time of 0.0215261 on 1 procs for 4 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 = -516.07322708 -516.073277083 -516.073277083 Force two-norm initial, final = 0.582413 0.396033 Force max component initial, final = 0.524328 0.292102 Final line search alpha, max atom move = 6.52974e-08 1.90735e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018994 | 0.018994 | 0.018994 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.001883 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19559 ave 19559 max 19559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19559 Ave neighs/atom = 168.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18461 -516.05756 -516.05756 80.368234 -628.44403 826.73145 42.817288 -516.05756 0 18487 -516.07734 -516.07734 45.450368 -67.239229 247.89796 -44.307629 -516.07734 0 Loop time of 0.0470469 on 1 procs for 26 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.057555249 -516.077344339 -516.077344339 Force two-norm initial, final = 0.853877 0.28071 Force max component initial, final = 0.65262 0.195624 Final line search alpha, max atom move = 1.25387e-07 2.45287e-08 Iterations, force evaluations = 26 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035024 | 0.035024 | 0.035024 | 0.0 | 74.44 Neigh | 0.0067251 | 0.0067251 | 0.0067251 | 0.0 | 14.29 Comm | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003607 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19584 ave 19584 max 19584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19584 Ave neighs/atom = 168.828 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18487 -516.09748 -516.09748 7.5167738 -68.992549 296.28133 -204.73846 -516.09748 0 18493 -516.09953 -516.09953 115.47455 199.26288 144.92878 2.2319971 -516.09953 0 Loop time of 0.0210888 on 1 procs for 6 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 = -516.097479124 -516.099534683 -516.099534683 Force two-norm initial, final = 0.350312 0.274976 Force max component initial, final = 0.233874 0.157298 Final line search alpha, max atom move = 1.34514e-07 2.11588e-08 Iterations, force evaluations = 6 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017203 | 0.017203 | 0.017203 | 0.0 | 81.58 Neigh | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 7.42 Comm | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 3.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001618 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18493 -516.05775 -516.05775 212.87178 -341.65017 656.46728 323.79823 -516.05775 0 18500 -516.06013 -516.06013 143.41664 145.63398 323.88555 -39.269613 -516.06013 0 Loop time of 0.0259221 on 1 procs for 7 steps with 116 atoms 108.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.057746725 -516.060134721 -516.060134721 Force two-norm initial, final = 0.691188 0.310812 Force max component initial, final = 0.518159 0.255623 Final line search alpha, max atom move = 7.36131e-08 1.88172e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020235 | 0.020235 | 0.020235 | 0.0 | 78.06 Neigh | 0.0025856 | 0.0025856 | 0.0025856 | 0.0 | 9.97 Comm | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.12 Other | | 0.002163 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19560 ave 19560 max 19560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19560 Ave neighs/atom = 168.621 Neighbor list builds = 5 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18500 -516.00296 -516.00296 332.55826 -231.36299 790.74895 438.28883 -516.00296 0 18511 -516.00415 -516.00415 48.391457 43.562889 89.410873 12.200609 -516.00415 0 Loop time of 0.0379601 on 1 procs for 11 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 = -516.002962427 -516.00415356 -516.00415356 Force two-norm initial, final = 0.755372 0.151707 Force max component initial, final = 0.624176 0.0705693 Final line search alpha, max atom move = 3.40666e-07 2.40406e-08 Iterations, force evaluations = 11 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029556 | 0.029556 | 0.029556 | 0.0 | 77.86 Neigh | 0.0034039 | 0.0034039 | 0.0034039 | 0.0 | 8.97 Comm | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.08 Other | | 0.003578 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18511 -515.94189 -515.94189 302.79341 -176.74911 508.82832 576.30103 -515.94189 0 18512 -515.94189 -515.94189 302.79341 -176.74911 508.82832 576.30103 -515.94189 0 Loop time of 0.024004 on 1 procs for 1 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 = -515.941888829 -515.941888829 -515.941888829 Force two-norm initial, final = 0.666477 0.666477 Force max component initial, final = 0.454975 0.454975 Final line search alpha, max atom move = 2.0961e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019543 | 0.019543 | 0.019543 | 0.0 | 81.41 Neigh | 0.001266 | 0.001266 | 0.001266 | 0.0 | 5.27 Comm | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002394 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18512 -515.88227 -515.88227 560.76886 -322.76396 862.75959 1142.311 -515.88227 0 18561 -515.8879 -515.8879 131.45019 -64.416508 525.84432 -67.077241 -515.8879 0 Loop time of 0.0910108 on 1 procs for 49 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882268354 -515.887900159 -515.887900159 Force two-norm initial, final = 1.21803 0.481498 Force max component initial, final = 0.901825 0.415266 Final line search alpha, max atom move = 0.0120405 0.005 Iterations, force evaluations = 49 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077037 | 0.077037 | 0.077037 | 0.0 | 84.65 Neigh | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 2.58 Comm | 0.0028765 | 0.0028765 | 0.0028765 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.13 Other | | 0.008637 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18561 -515.84042 -515.84042 348.67155 -173.08824 782.27125 436.83164 -515.84042 0 18564 -515.84044 -515.84044 248.36039 -214.45422 634.71051 324.8249 -515.84044 0 Loop time of 0.0239809 on 1 procs for 3 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 = -515.840419815 -515.840436264 -515.840436264 Force two-norm initial, final = 0.751421 0.625301 Force max component initial, final = 0.617759 0.501237 Final line search alpha, max atom move = 1.90264e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020884 | 0.020884 | 0.020884 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.00236 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18564 -515.80377 -515.80377 410.21984 -312.39264 804.47547 738.57668 -515.80377 0 18565 -515.80377 -515.80377 410.21984 -312.39264 804.47547 738.57668 -515.80377 0 Loop time of 0.0182052 on 1 procs for 1 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 = -515.803768056 -515.803768056 -515.803768056 Force two-norm initial, final = 0.929328 0.929328 Force max component initial, final = 0.635329 0.635329 Final line search alpha, max atom move = 7.50536e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015402 | 0.015402 | 0.015402 | 0.0 | 84.60 Neigh | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 4.27 Comm | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001438 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18565 -515.78003 -515.78003 519.71705 -367.86536 883.68443 1043.3321 -515.78003 0 18568 -515.78012 -515.78012 91.697358 -432.64577 332.88451 374.85332 -515.78012 0 Loop time of 0.024508 on 1 procs for 3 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.7800289 -515.78011554 -515.78011554 Force two-norm initial, final = 1.15162 0.590871 Force max component initial, final = 0.823964 0.341792 Final line search alpha, max atom move = 2.79022e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019924 | 0.019924 | 0.019924 | 0.0 | 81.30 Neigh | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 6.43 Comm | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.10 Other | | 0.002185 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18568 -515.77061 -515.77061 154.54277 -422.76935 320.28803 566.10963 -515.77061 0 18569 -515.77061 -515.77061 154.54277 -422.76935 320.28803 566.10963 -515.77061 0 Loop time of 0.022676 on 1 procs for 1 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 = -515.770609376 -515.770609376 -515.770609376 Force two-norm initial, final = 0.67802 0.67802 Force max component initial, final = 0.447188 0.447188 Final line search alpha, max atom move = 2.1326e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019018 | 0.019018 | 0.019018 | 0.0 | 83.87 Neigh | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 3.46 Comm | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002126 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18569 -515.77564 -515.77564 166.92189 -351.69149 215.79878 636.65837 -515.77564 0 18570 -515.77564 -515.77564 166.92189 -351.69149 215.79878 636.65837 -515.77564 0 Loop time of 0.0204992 on 1 procs for 1 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 = -515.775635548 -515.775635548 -515.775635548 Force two-norm initial, final = 0.665056 0.665056 Force max component initial, final = 0.502917 0.502917 Final line search alpha, max atom move = 1.89629e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017155 | 0.017155 | 0.017155 | 0.0 | 83.69 Neigh | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 4.15 Comm | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.07 Other | | 0.001834 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18570 -515.79459 -515.79459 122.85829 -244.27889 23.086861 589.76691 -515.79459 0 18576 -515.80095 -515.80095 437.53638 503.53733 142.1124 666.9594 -515.80095 0 Loop time of 0.0279222 on 1 procs for 6 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 = -515.794586128 -515.800950452 -515.800950452 Force two-norm initial, final = 0.579721 0.72447 Force max component initial, final = 0.465876 0.526737 Final line search alpha, max atom move = 1.71156e-08 9.01542e-09 Iterations, force evaluations = 6 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022941 | 0.022941 | 0.022941 | 0.0 | 82.16 Neigh | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 5.70 Comm | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.002478 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18576 -515.83229 -515.83229 334.26641 615.39022 -129.23408 516.64311 -515.83229 0 18586 -515.8323 -515.8323 299.67229 570.4803 -145.0849 473.62147 -515.8323 0 Loop time of 0.0785151 on 1 procs for 10 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 = -515.832289841 -515.832301171 -515.832301171 Force two-norm initial, final = 0.68138 0.638097 Force max component initial, final = 0.486068 0.450599 Final line search alpha, max atom move = 2.11646e-08 9.53674e-09 Iterations, force evaluations = 10 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072906 | 0.072906 | 0.072906 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.05 Other | | 0.004286 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4311 ave 4311 max 4311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18586 -515.8726 -515.8726 148.59147 699.87606 -488.43298 234.33134 -515.8726 0 18591 -515.87515 -515.87515 444.24285 464.73515 173.29033 694.70307 -515.87515 0 Loop time of 0.052016 on 1 procs for 5 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.872601291 -515.875148419 -515.875148419 Force two-norm initial, final = 0.733857 0.689677 Force max component initial, final = 0.55281 0.548698 Final line search alpha, max atom move = 1.51919e-08 8.33576e-09 Iterations, force evaluations = 5 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046091 | 0.046091 | 0.046091 | 0.0 | 88.61 Neigh | 0.0024085 | 0.0024085 | 0.0024085 | 0.0 | 4.63 Comm | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 1.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.07 Other | | 0.002507 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18591 -515.91962 -515.91962 293.92287 691.50244 -228.97125 419.23742 -515.91962 0 18600 -515.92093 -515.92093 78.867164 -2.6741676 129.13834 110.13731 -515.92093 0 Loop time of 0.0664072 on 1 procs for 9 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 = -515.919618853 -515.920928238 -515.920928238 Force two-norm initial, final = 0.690444 0.171571 Force max component initial, final = 0.546093 0.102019 Final line search alpha, max atom move = 3.73922e-07 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060365 | 0.060365 | 0.060365 | 0.0 | 90.90 Neigh | 0.0026021 | 0.0026021 | 0.0026021 | 0.0 | 3.92 Comm | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.05 Other | | 0.002441 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18600 -515.96103 -515.96103 -22.033269 378.51814 -313.79417 -130.82377 -515.96103 0 18602 -515.96111 -515.96111 39.597548 10.024871 39.461904 69.30587 -515.96111 0 Loop time of 0.0459058 on 1 procs for 2 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.961026976 -515.961105464 -515.961105464 Force two-norm initial, final = 0.418765 0.133154 Force max component initial, final = 0.298957 0.0547403 Final line search alpha, max atom move = 4.15268e-07 2.27319e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042195 | 0.042195 | 0.042195 | 0.0 | 91.92 Neigh | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 2.58 Comm | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.06 Other | | 0.00182 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18602 -515.98546 -515.98546 -2.6943185 484.56573 -419.22653 -73.422153 -515.98546 0 18606 -515.98671 -515.98671 301.14313 646.56312 794.78185 -537.91559 -515.98671 0 Loop time of 0.0514011 on 1 procs for 4 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.985457599 -515.986708777 -515.986708777 Force two-norm initial, final = 0.532092 0.917419 Force max component initial, final = 0.382702 0.627889 Final line search alpha, max atom move = 8.96735e-09 5.63049e-09 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021351 | 0.021351 | 0.021351 | 0.0 | 41.54 Neigh | 0.011588 | 0.011588 | 0.011588 | 0.0 | 22.54 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 31.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.06 Other | | 0.002314 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18606 -515.98596 -515.98596 302.63713 1120.0558 323.88602 -536.03044 -515.98596 0 18607 -515.98596 -515.98596 302.63713 1120.0558 323.88602 -536.03044 -515.98596 0 Loop time of 0.0503299 on 1 procs for 1 steps with 116 atoms 31.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.985955835 -515.985955835 -515.985955835 Force two-norm initial, final = 1.0165 1.0165 Force max component initial, final = 0.884441 0.884441 Final line search alpha, max atom move = 1.07828e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032461 | 0.032461 | 0.032461 | 0.0 | 64.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.05 Other | | 0.01736 | | | 34.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18607 -515.95311 -515.95311 355.23727 1513.9446 -124.97433 -323.2585 -515.95311 0 18608 -515.95311 -515.95311 355.23727 1513.9446 -124.97433 -323.2585 -515.95311 0 Loop time of 0.0510139 on 1 procs for 1 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.953110538 -515.953110538 -515.953110538 Force two-norm initial, final = 1.23178 1.23178 Force max component initial, final = 1.19547 1.19547 Final line search alpha, max atom move = 7.97739e-09 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048982 | 0.048982 | 0.048982 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.04 Other | | 0.001493 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18608 -515.88535 -515.88535 496.53948 1836.1763 -522.65003 176.0922 -515.88535 0 18611 -515.88565 -515.88565 194.42551 309.74272 86.137717 187.39609 -515.88565 0 Loop time of 0.0681021 on 1 procs for 3 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 = -515.885353135 -515.885654635 -515.885654635 Force two-norm initial, final = 1.53706 0.392248 Force max component initial, final = 1.44992 0.244465 Final line search alpha, max atom move = 6.48692e-08 1.58582e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052497 | 0.052497 | 0.052497 | 0.0 | 77.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.01488 | | | 21.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18611 -515.78346 -515.78346 454.36533 579.54279 -242.29142 1025.8446 -515.78346 0 18623 -515.79428 -515.79428 133.0004 432.03903 196.08332 -229.12114 -515.79428 0 Loop time of 0.078568 on 1 procs for 12 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 = -515.783458079 -515.794277334 -515.794277334 Force two-norm initial, final = 1.08788 0.44268 Force max component initial, final = 0.810182 0.341335 Final line search alpha, max atom move = 3.99697e-08 1.36431e-08 Iterations, force evaluations = 12 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033084 | 0.033084 | 0.033084 | 0.0 | 42.11 Neigh | 0.014419 | 0.014419 | 0.014419 | 0.0 | 18.35 Comm | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.05 Other | | 0.02946 | | | 37.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18623 -515.67502 -515.67502 495.05595 635.24534 -4.9071193 854.82964 -515.67502 0 18626 -515.67503 -515.67503 366.33021 494.81804 -78.556906 682.7295 -515.67503 0 Loop time of 0.0300632 on 1 procs for 3 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.675020447 -515.675028027 -515.675028027 Force two-norm initial, final = 0.897011 0.737704 Force max component initial, final = 0.675342 0.539394 Final line search alpha, max atom move = 1.76805e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023416 | 0.023416 | 0.023416 | 0.0 | 77.89 Neigh | 0.0029373 | 0.0029373 | 0.0029373 | 0.0 | 9.77 Comm | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.09 Other | | 0.002632 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18626 -515.52964 -515.52964 800.09193 572.87927 -244.00281 2071.3993 -515.52964 0 18647 -515.55646 -515.55646 102.83111 99.938552 96.21848 112.3363 -515.55646 0 Loop time of 0.0452559 on 1 procs for 21 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 = -515.529639417 -515.556460074 -515.556460074 Force two-norm initial, final = 1.85668 0.18737 Force max component initial, final = 1.63659 0.0887487 Final line search alpha, max atom move = 1.77995e-07 1.57969e-08 Iterations, force evaluations = 21 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032396 | 0.032396 | 0.032396 | 0.0 | 71.58 Neigh | 0.0076227 | 0.0076227 | 0.0076227 | 0.0 | 16.84 Comm | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.09 Other | | 0.003469 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18647 -515.41444 -515.41444 523.37605 35.050386 8.5982568 1526.4795 -515.41444 0 18666 -515.43108 -515.43108 49.630268 125.62883 -5.4745567 28.736531 -515.43108 0 Loop time of 0.0488548 on 1 procs for 19 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 = -515.41443919 -515.431082609 -515.431082609 Force two-norm initial, final = 1.30381 0.151569 Force max component initial, final = 1.20684 0.0993898 Final line search alpha, max atom move = 3.83812e-07 3.8147e-08 Iterations, force evaluations = 19 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03421 | 0.03421 | 0.03421 | 0.0 | 70.02 Neigh | 0.0090721 | 0.0090721 | 0.0090721 | 0.0 | 18.57 Comm | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.07 Other | | 0.003736 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 18 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18666 -515.29401 -515.29401 437.40379 -68.734192 -37.841984 1418.7876 -515.29401 0 18698 -515.30427 -515.30427 -0.51666197 3.0282607 -64.072756 59.494509 -515.30427 0 Loop time of 0.0810411 on 1 procs for 32 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 = -515.294005312 -515.304274543 -515.304274543 Force two-norm initial, final = 1.1999 0.0967316 Force max component initial, final = 1.12229 0.0507011 Final line search alpha, max atom move = 7.52389e-07 3.8147e-08 Iterations, force evaluations = 32 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051931 | 0.051931 | 0.051931 | 0.0 | 64.08 Neigh | 0.019776 | 0.019776 | 0.019776 | 0.0 | 24.40 Comm | 0.0033247 | 0.0033247 | 0.0033247 | 0.0 | 4.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.07 Other | | 0.005952 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18698 -515.1718 -515.1718 362.28607 -277.05631 -52.396952 1416.3115 -515.1718 0 18700 -515.17238 -515.17238 141.71808 314.72464 278.02996 -167.60035 -515.17238 0 18720 -515.18013 -515.18013 100.63027 186.20392 70.319335 45.367564 -515.18013 0 Loop time of 0.053611 on 1 procs for 22 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.17180404 -515.18013269 -515.18013269 Force two-norm initial, final = 1.20913 0.20635 Force max component initial, final = 1.12081 0.147435 Final line search alpha, max atom move = 2.35259e-07 3.46853e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035176 | 0.035176 | 0.035176 | 0.0 | 65.61 Neigh | 0.012412 | 0.012412 | 0.012412 | 0.0 | 23.15 Comm | 0.0020392 | 0.0020392 | 0.0020392 | 0.0 | 3.80 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Modify | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.09 Other | | 0.003919 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18720 -515.05331 -515.05331 444.74516 -126.64438 113.08601 1347.7939 -515.05331 0 18733 -515.06166 -515.06166 162.00976 85.948496 133.38355 266.69724 -515.06166 0 Loop time of 0.0369561 on 1 procs for 13 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 = -515.053314582 -515.061656965 -515.061656965 Force two-norm initial, final = 1.1764 0.296373 Force max component initial, final = 1.06691 0.211104 Final line search alpha, max atom move = 9.03512e-08 1.90735e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025929 | 0.025929 | 0.025929 | 0.0 | 70.16 Neigh | 0.0069208 | 0.0069208 | 0.0069208 | 0.0 | 18.73 Comm | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.09 Other | | 0.002686 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18733 -514.94404 -514.94404 504.992 -176.65174 198.03726 1493.5905 -514.94404 0 18755 -514.95737 -514.95737 -132.13709 -61.00448 -254.14609 -81.260707 -514.95737 0 Loop time of 0.055326 on 1 procs for 22 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.944044143 -514.957365901 -514.957365901 Force two-norm initial, final = 1.29533 0.264936 Force max component initial, final = 1.18267 0.201309 Final line search alpha, max atom move = 1.67086e-07 3.3636e-08 Iterations, force evaluations = 22 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036936 | 0.036936 | 0.036936 | 0.0 | 66.76 Neigh | 0.011959 | 0.011959 | 0.011959 | 0.0 | 21.62 Comm | 0.0021315 | 0.0021315 | 0.0021315 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Other | | 0.004258 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18755 -514.85623 -514.85623 229.74313 -171.40373 -174.65182 1035.2849 -514.85623 0 18762 -514.86153 -514.86153 79.648867 -10.777063 -16.571377 266.29504 -514.86153 0 Loop time of 0.0362141 on 1 procs for 7 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 = -514.856228846 -514.861528771 -514.861528771 Force two-norm initial, final = 0.943219 0.277559 Force max component initial, final = 0.820231 0.210972 Final line search alpha, max atom move = 9.04076e-08 1.90735e-08 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028772 | 0.028772 | 0.028772 | 0.0 | 79.45 Neigh | 0.0027828 | 0.0027828 | 0.0027828 | 0.0 | 7.68 Comm | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.10 Other | | 0.003404 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 5 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18762 -514.77787 -514.77787 445.71715 25.30458 59.372776 1252.4741 -514.77787 0 18782 -514.79006 -514.79006 77.685154 73.627074 147.97523 11.453159 -514.79006 0 Loop time of 0.0525119 on 1 procs for 20 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 = -514.777866857 -514.790061098 -514.790061098 Force two-norm initial, final = 1.04273 0.189414 Force max component initial, final = 0.992506 0.117313 Final line search alpha, max atom move = 2.9785e-07 3.49415e-08 Iterations, force evaluations = 20 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036377 | 0.036377 | 0.036377 | 0.0 | 69.27 Neigh | 0.0093372 | 0.0093372 | 0.0093372 | 0.0 | 17.78 Comm | 0.002485 | 0.002485 | 0.002485 | 0.0 | 4.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.09 Other | | 0.004264 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18782 -514.72735 -514.72735 406.92784 184.17925 213.24227 823.36199 -514.72735 0 18783 -514.72735 -514.72735 406.92784 184.17925 213.24227 823.36199 -514.72735 0 Loop time of 0.0176489 on 1 procs for 1 steps with 116 atoms 113.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.727354053 -514.727354053 -514.727354053 Force two-norm initial, final = 0.759353 0.759353 Force max component initial, final = 0.652734 0.652734 Final line search alpha, max atom move = 1.46105e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014898 | 0.014898 | 0.014898 | 0.0 | 84.41 Neigh | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 4.43 Comm | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.07 Other | | 0.001425 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18783 -514.68149 -514.68149 654.87899 276.19875 258.91764 1429.5206 -514.68149 0 18790 -514.68873 -514.68873 34.621415 68.306745 54.345885 -18.788383 -514.68873 0 Loop time of 0.0396211 on 1 procs for 7 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 = -514.681485226 -514.688727793 -514.688727793 Force two-norm initial, final = 1.26546 0.252071 Force max component initial, final = 1.13328 0.0764962 Final line search alpha, max atom move = 1.09188e-07 8.35243e-09 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030915 | 0.030915 | 0.030915 | 0.0 | 78.03 Neigh | 0.0050817 | 0.0050817 | 0.0050817 | 0.0 | 12.83 Comm | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002404 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18790 -514.66519 -514.66519 175.86157 131.72286 75.349903 320.51194 -514.66519 0 18791 -514.66519 -514.66519 175.86157 131.72286 75.349903 320.51194 -514.66519 0 Loop time of 0.0568678 on 1 procs for 1 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.665193733 -514.665193733 -514.665193733 Force two-norm initial, final = 0.367424 0.367424 Force max component initial, final = 0.25423 0.25423 Final line search alpha, max atom move = 7.50246e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052729 | 0.052729 | 0.052729 | 0.0 | 92.72 Neigh | 0.001138 | 0.001138 | 0.001138 | 0.0 | 2.00 Comm | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.04 Other | | 0.002246 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18791 -514.66 -514.66 206.96632 156.57584 67.878583 396.44453 -514.66 0 18792 -514.66 -514.66 206.96632 156.57584 67.878583 396.44453 -514.66 0 Loop time of 0.0224209 on 1 procs for 1 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 = -514.659997241 -514.659997241 -514.659997241 Force two-norm initial, final = 0.418053 0.418053 Force max component initial, final = 0.314459 0.314459 Final line search alpha, max atom move = 6.06549e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01839 | 0.01839 | 0.01839 | 0.0 | 82.02 Neigh | 0.001193 | 0.001193 | 0.001193 | 0.0 | 5.32 Comm | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.00211 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18792 -514.67345 -514.67345 125.80456 146.2701 31.643163 199.50043 -514.67345 0 18793 -514.67345 -514.67345 125.80456 146.2701 31.643163 199.50043 -514.67345 0 Loop time of 0.020045 on 1 procs for 1 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 = -514.673449386 -514.673449386 -514.673449386 Force two-norm initial, final = 0.306567 0.306567 Force max component initial, final = 0.158243 0.158243 Final line search alpha, max atom move = 1.20533e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016761 | 0.016761 | 0.016761 | 0.0 | 83.62 Neigh | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 3.79 Comm | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001861 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18793 -514.70481 -514.70481 -69.02412 91.872321 -32.019204 -266.92548 -514.70481 0 18795 -514.70489 -514.70489 211.39475 83.801442 151.19539 399.18741 -514.70489 0 Loop time of 0.024719 on 1 procs for 2 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 = -514.704806726 -514.70488749 -514.70488749 Force two-norm initial, final = 0.346654 0.431565 Force max component initial, final = 0.211725 0.31665 Final line search alpha, max atom move = 5.37089e-08 1.70069e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020767 | 0.020767 | 0.020767 | 0.0 | 84.01 Neigh | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 3.14 Comm | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.002352 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18795 -514.75264 -514.75264 -87.35139 -13.129677 66.026562 -314.95105 -514.75264 0 18797 -514.7529 -514.7529 363.8089 233.18752 155.31491 702.92428 -514.7529 0 Loop time of 0.0202839 on 1 procs for 2 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.752643094 -514.752896251 -514.752896251 Force two-norm initial, final = 0.457337 0.705525 Force max component initial, final = 0.249778 0.557497 Final line search alpha, max atom move = 1.93638e-08 1.07953e-08 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016956 | 0.016956 | 0.016956 | 0.0 | 83.59 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 3.89 Comm | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.10 Other | | 0.001901 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18797 -514.81496 -514.81496 -4.7270276 131.95016 57.708987 -203.84023 -514.81496 0 18800 -514.82418 -514.82418 278.80856 191.68926 397.28244 247.45399 -514.82418 0 18812 -514.82625 -514.82625 109.09551 68.517926 50.6441 208.12451 -514.82625 0 Loop time of 0.0402679 on 1 procs for 15 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 = -514.814957634 -514.826254383 -514.826254383 Force two-norm initial, final = 0.604858 0.198596 Force max component initial, final = 0.184559 0.164995 Final line search alpha, max atom move = 2.75836e-07 4.55115e-08 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029092 | 0.029092 | 0.029092 | 0.0 | 72.25 Neigh | 0.0064824 | 0.0064824 | 0.0064824 | 0.0 | 16.10 Comm | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 3.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.07 Other | | 0.003159 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18812 -514.90776 -514.90776 -293.98169 61.493634 -53.923872 -889.51484 -514.90776 0 18814 -514.908 -514.908 239.46703 303.29747 263.59054 151.51306 -514.908 0 Loop time of 0.0214729 on 1 procs for 2 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.907764296 -514.907996062 -514.907996062 Force two-norm initial, final = 0.774095 0.461953 Force max component initial, final = 0.705076 0.240331 Final line search alpha, max atom move = 3.71947e-08 8.93902e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01779 | 0.01779 | 0.01779 | 0.0 | 82.85 Neigh | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 5.58 Comm | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.13 Other | | 0.001801 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18814 -514.99693 -514.99693 -141.29528 420.10395 162.76979 -1006.7596 -514.99693 0 18823 -515.00933 -515.00933 146.97243 157.01405 88.31431 195.58893 -515.00933 0 Loop time of 0.035208 on 1 procs for 9 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.99693171 -515.00933014 -515.00933014 Force two-norm initial, final = 1.05919 0.300278 Force max component initial, final = 0.797766 0.154997 Final line search alpha, max atom move = 1.23057e-07 1.90735e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025021 | 0.025021 | 0.025021 | 0.0 | 71.07 Neigh | 0.0060806 | 0.0060806 | 0.0060806 | 0.0 | 17.27 Comm | 0.001292 | 0.001292 | 0.001292 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.10 Other | | 0.002778 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18823 -515.11227 -515.11227 -229.59486 397.2578 1.90209 -1087.9445 -515.11227 0 18825 -515.1126 -515.1126 279.96778 284.48345 219.77386 335.64602 -515.1126 0 Loop time of 0.019804 on 1 procs for 2 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.112265199 -515.112600738 -515.112600738 Force two-norm initial, final = 1.01136 0.577479 Force max component initial, final = 0.861765 0.265913 Final line search alpha, max atom move = 2.97452e-08 7.90962e-09 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0167 | 0.0167 | 0.0167 | 0.0 | 84.32 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 3.86 Comm | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.0017 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19491 ave 19491 max 19491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19491 Ave neighs/atom = 168.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18825 -515.21363 -515.21363 -91.277782 526.70428 146.55824 -947.09587 -515.21363 0 18837 -515.24745 -515.24745 311.37287 577.99081 494.02595 -137.89815 -515.24745 0 Loop time of 0.0328479 on 1 procs for 12 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 = -515.213634098 -515.24744516 -515.24744516 Force two-norm initial, final = 1.1264 0.645571 Force max component initial, final = 0.749974 0.45735 Final line search alpha, max atom move = 2.06889e-08 9.46205e-09 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026634 | 0.026634 | 0.026634 | 0.0 | 81.08 Neigh | 0.0022743 | 0.0022743 | 0.0022743 | 0.0 | 6.92 Comm | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.08 Other | | 0.002857 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18837 -515.36881 -515.36881 -146.49412 775.96034 458.9329 -1674.3756 -515.36881 0 18839 -515.36955 -515.36955 159.51389 152.23277 96.19074 230.11817 -515.36955 0 Loop time of 0.0247529 on 1 procs for 2 steps with 116 atoms 113.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.368805664 -515.369547633 -515.369547633 Force two-norm initial, final = 1.55658 0.459063 Force max component initial, final = 1.32494 0.182189 Final line search alpha, max atom move = 5.63553e-08 1.02673e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02094 | 0.02094 | 0.02094 | 0.0 | 84.60 Neigh | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 3.12 Comm | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.002254 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18839 -515.48143 -515.48143 -308.83306 230.6475 80.384615 -1237.5313 -515.48143 0 18853 -515.511 -515.511 342.09199 510.42398 592.39224 -76.540252 -515.511 0 Loop time of 0.0418761 on 1 procs for 14 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 = -515.48143123 -515.511002764 -515.511002764 Force two-norm initial, final = 1.23315 0.726677 Force max component initial, final = 0.979081 0.468477 Final line search alpha, max atom move = 2.03569e-08 9.53674e-09 Iterations, force evaluations = 14 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029881 | 0.029881 | 0.029881 | 0.0 | 71.35 Neigh | 0.0071857 | 0.0071857 | 0.0071857 | 0.0 | 17.16 Comm | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.09 Other | | 0.003241 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18853 -515.63785 -515.63785 -203.66431 452.57651 638.16764 -1701.7371 -515.63785 0 18861 -515.65689 -515.65689 206.86793 255.06171 189.18754 176.35453 -515.65689 0 Loop time of 0.0344579 on 1 procs for 8 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 = -515.637854173 -515.656891379 -515.656891379 Force two-norm initial, final = 1.52717 0.41051 Force max component initial, final = 1.34533 0.201515 Final line search alpha, max atom move = 4.10091e-08 8.26394e-09 Iterations, force evaluations = 8 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025958 | 0.025958 | 0.025958 | 0.0 | 75.33 Neigh | 0.0042379 | 0.0042379 | 0.0042379 | 0.0 | 12.30 Comm | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.10 Other | | 0.003022 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18861 -515.78249 -515.78249 -335.69441 65.433387 293.85004 -1366.3667 -515.78249 0 18872 -515.7897 -515.7897 31.566673 224.02448 66.473849 -195.79831 -515.7897 0 Loop time of 0.0441289 on 1 procs for 11 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 = -515.782492206 -515.789699294 -515.789699294 Force two-norm initial, final = 1.17478 0.387773 Force max component initial, final = 1.07969 0.17697 Final line search alpha, max atom move = 5.3889e-08 9.53674e-09 Iterations, force evaluations = 11 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034274 | 0.034274 | 0.034274 | 0.0 | 77.67 Neigh | 0.0044172 | 0.0044172 | 0.0044172 | 0.0 | 10.01 Comm | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.09 Other | | 0.00391 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18872 -515.89892 -515.89892 -431.99586 -60.48898 239.44052 -1474.9391 -515.89892 0 18874 -515.89936 -515.89936 345.34214 388.41501 479.75241 167.85901 -515.89936 0 Loop time of 0.0187788 on 1 procs for 2 steps with 116 atoms 106.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.898921046 -515.899356546 -515.899356546 Force two-norm initial, final = 1.2386 0.627961 Force max component initial, final = 1.16515 0.37879 Final line search alpha, max atom move = 2.25821e-08 8.55386e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015868 | 0.015868 | 0.015868 | 0.0 | 84.50 Neigh | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 4.12 Comm | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.10 Other | | 0.001538 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18874 -515.97972 -515.97972 12.494326 55.563048 714.84609 -732.92616 -515.97972 0 18880 -515.99868 -515.99868 222.69124 537.54297 110.86026 19.670507 -515.99868 0 Loop time of 0.0250189 on 1 procs for 6 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 = -515.979718198 -515.998681795 -515.998681795 Force two-norm initial, final = 0.97116 0.583497 Force max component initial, final = 0.578731 0.424427 Final line search alpha, max atom move = 2.29196e-08 9.7277e-09 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019332 | 0.019332 | 0.019332 | 0.0 | 77.27 Neigh | 0.002892 | 0.002892 | 0.002892 | 0.0 | 11.56 Comm | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.10 Other | | 0.001934 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18880 -516.05488 -516.05488 55.638764 177.42728 500.77989 -511.29087 -516.05488 0 18892 -516.07922 -516.07922 -1.1998953 -100.74328 279.06812 -181.92453 -516.07922 0 Loop time of 0.0367022 on 1 procs for 12 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 = -516.054878582 -516.079222379 -516.079222379 Force two-norm initial, final = 0.681189 0.344019 Force max component initial, final = 0.403634 0.220288 Final line search alpha, max atom move = 6.64e-08 1.46271e-08 Iterations, force evaluations = 12 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028351 | 0.028351 | 0.028351 | 0.0 | 77.25 Neigh | 0.0040557 | 0.0040557 | 0.0040557 | 0.0 | 11.05 Comm | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.10 Other | | 0.003006 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19587 ave 19587 max 19587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19587 Ave neighs/atom = 168.853 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18892 -516.09999 -516.09999 -46.82188 -544.25897 754.12108 -350.32775 -516.09999 0 18900 -516.10415 -516.10415 -1365.9321 -2446.5413 -914.94803 -736.30688 -516.10415 0 18916 -516.11519 -516.11519 -7.5868466 9.4573998 84.376458 -116.5944 -516.11519 0 Loop time of 0.064189 on 1 procs for 24 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.099990075 -516.115186415 -516.115186415 Force two-norm initial, final = 0.808138 0.165127 Force max component initial, final = 0.59531 0.0920462 Final line search alpha, max atom move = 4.14433e-07 3.8147e-08 Iterations, force evaluations = 24 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04685 | 0.04685 | 0.04685 | 0.0 | 72.99 Neigh | 0.010865 | 0.010865 | 0.010865 | 0.0 | 16.93 Comm | 0.002161 | 0.002161 | 0.002161 | 0.0 | 3.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.09 Other | | 0.004239 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18916 -516.10137 -516.10137 20.459161 -511.9077 581.81253 -8.5273477 -516.10137 0 18923 -516.10207 -516.10207 37.026111 20.082824 -22.623929 113.61944 -516.10207 0 Loop time of 0.0618689 on 1 procs for 7 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 = -516.101370385 -516.102070886 -516.102070886 Force two-norm initial, final = 0.620803 0.129171 Force max component initial, final = 0.459263 0.0896904 Final line search alpha, max atom move = 4.25318e-07 3.8147e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045941 | 0.045941 | 0.045941 | 0.0 | 74.26 Neigh | 0.0033958 | 0.0033958 | 0.0033958 | 0.0 | 5.49 Comm | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2425e-05 | 3.2425e-05 | 3.2425e-05 | 0.0 | 0.05 Other | | 0.01141 | | | 18.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18923 -516.10851 -516.10851 25.183959 19.160873 -6.0109266 62.401931 -516.10851 0 18924 -516.10851 -516.10851 25.183959 19.160873 -6.0109266 62.401931 -516.10851 0 Loop time of 0.0307169 on 1 procs for 1 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 = -516.108514457 -516.108514457 -516.108514457 Force two-norm initial, final = 0.100426 0.100426 Force max component initial, final = 0.0492574 0.0492574 Final line search alpha, max atom move = 7.74442e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016751 | 0.016751 | 0.016751 | 0.0 | 54.53 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 2.59 Comm | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.06 Other | | 0.01257 | | | 40.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18924 -516.06833 -516.06833 125.8458 -487.27412 489.20882 375.60271 -516.06833 0 18932 -516.06915 -516.06915 101.10752 64.783964 166.00308 72.535515 -516.06915 0 Loop time of 0.060107 on 1 procs for 8 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.068330229 -516.069146823 -516.069146823 Force two-norm initial, final = 0.634587 0.168268 Force max component initial, final = 0.38616 0.131017 Final line search alpha, max atom move = 2.9116e-07 3.8147e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053212 | 0.053212 | 0.053212 | 0.0 | 88.53 Neigh | 0.0028043 | 0.0028043 | 0.0028043 | 0.0 | 4.67 Comm | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.06 Other | | 0.002946 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18932 -516.01317 -516.01317 293.31068 -294.87534 627.46191 547.34547 -516.01317 0 18933 -516.01317 -516.01317 293.31068 -294.87534 627.46191 547.34547 -516.01317 0 Loop time of 0.022625 on 1 procs for 1 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 = -516.013174329 -516.013174329 -516.013174329 Force two-norm initial, final = 0.710317 0.710317 Force max component initial, final = 0.495299 0.495299 Final line search alpha, max atom move = 1.92545e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018564 | 0.018564 | 0.018564 | 0.0 | 82.05 Neigh | 0.001251 | 0.001251 | 0.001251 | 0.0 | 5.53 Comm | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.10 Other | | 0.002056 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18933 -515.95143 -515.95143 549.74777 -509.57297 1046.5895 1112.2267 -515.95143 0 18941 -515.9543 -515.9543 205.98887 -59.971774 644.36058 33.577814 -515.9543 0 Loop time of 0.032572 on 1 procs for 8 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 = -515.951433204 -515.95429867 -515.95429867 Force two-norm initial, final = 1.30078 0.530217 Force max component initial, final = 0.877958 0.508711 Final line search alpha, max atom move = 3.74938e-08 1.90735e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024764 | 0.024764 | 0.024764 | 0.0 | 76.03 Neigh | 0.0036602 | 0.0036602 | 0.0036602 | 0.0 | 11.24 Comm | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.07 Other | | 0.002954 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18941 -515.89846 -515.89846 467.66581 -178.78591 983.70651 598.07682 -515.89846 0 18943 -515.89848 -515.89848 259.95291 -277.6254 693.04383 364.44031 -515.89848 0 Loop time of 0.0178919 on 1 procs for 2 steps with 116 atoms 111.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.898459403 -515.8984789 -515.8984789 Force two-norm initial, final = 0.932493 0.67353 Force max component initial, final = 0.776676 0.547205 Final line search alpha, max atom move = 1.74281e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015817 | 0.015817 | 0.015817 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.08 Other | | 0.001511 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18943 -515.85047 -515.85047 478.23275 -390.81077 953.39921 872.10983 -515.85047 0 18956 -515.85476 -515.85476 50.858486 72.355473 70.818043 9.4019426 -515.85476 0 Loop time of 0.0283821 on 1 procs for 13 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 = -515.850468474 -515.854758834 -515.854758834 Force two-norm initial, final = 1.09348 0.127288 Force max component initial, final = 0.752834 0.0571659 Final line search alpha, max atom move = 7.43313e-07 4.24921e-08 Iterations, force evaluations = 13 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022035 | 0.022035 | 0.022035 | 0.0 | 77.64 Neigh | 0.0031097 | 0.0031097 | 0.0031097 | 0.0 | 10.96 Comm | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 3.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.09 Other | | 0.002237 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18956 -515.81955 -515.81955 224.48087 -18.126567 241.7335 449.83569 -515.81955 0 18957 -515.81955 -515.81955 224.48087 -18.126567 241.7335 449.83569 -515.81955 0 Loop time of 0.0212679 on 1 procs for 1 steps with 116 atoms 112.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.819546227 -515.819546227 -515.819546227 Force two-norm initial, final = 0.437277 0.437277 Force max component initial, final = 0.355303 0.355303 Final line search alpha, max atom move = 5.36823e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017772 | 0.017772 | 0.017772 | 0.0 | 83.56 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 3.71 Comm | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.07 Other | | 0.002023 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18957 -515.79697 -515.79697 346.23326 -66.153666 321.76905 783.08438 -515.79697 0 18968 -515.79885 -515.79885 65.359396 100.03961 -34.416781 130.45536 -515.79885 0 Loop time of 0.0389709 on 1 procs for 11 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.796967529 -515.798847915 -515.798847915 Force two-norm initial, final = 0.70376 0.198102 Force max component initial, final = 0.61852 0.103038 Final line search alpha, max atom move = 1.85111e-07 1.90735e-08 Iterations, force evaluations = 11 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027947 | 0.027947 | 0.027947 | 0.0 | 71.71 Neigh | 0.0063829 | 0.0063829 | 0.0063829 | 0.0 | 16.38 Comm | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.10 Other | | 0.00313 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18968 -515.79037 -515.79037 146.48891 116.9454 -42.792059 365.31338 -515.79037 0 18969 -515.79037 -515.79037 146.48891 116.9454 -42.792059 365.31338 -515.79037 0 Loop time of 0.0221441 on 1 procs for 1 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 = -515.790368246 -515.790368246 -515.790368246 Force two-norm initial, final = 0.344086 0.344086 Force max component initial, final = 0.288602 0.288602 Final line search alpha, max atom move = 6.60893e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018165 | 0.018165 | 0.018165 | 0.0 | 82.03 Neigh | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 5.33 Comm | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.11 Other | | 0.002067 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18969 -515.7954 -515.7954 176.52817 189.45915 -139.55492 479.68029 -515.7954 0 18971 -515.79541 -515.79541 149.46363 163.79938 -146.81062 431.40213 -515.79541 0 Loop time of 0.022697 on 1 procs for 2 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.795398328 -515.795405917 -515.795405917 Force two-norm initial, final = 0.462377 0.426545 Force max component initial, final = 0.378953 0.340813 Final line search alpha, max atom move = 5.59647e-08 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017473 | 0.017473 | 0.017473 | 0.0 | 76.98 Neigh | 0.0024951 | 0.0024951 | 0.0024951 | 0.0 | 10.99 Comm | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.07 Other | | 0.00195 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18971 -515.81336 -515.81336 118.6684 264.76231 -329.27466 420.51755 -515.81336 0 18988 -515.81713 -515.81713 50.329925 43.858866 73.769977 33.360931 -515.81713 0 Loop time of 0.040108 on 1 procs for 17 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 = -515.813356965 -515.817130975 -515.817130975 Force two-norm initial, final = 0.529296 0.102493 Force max component initial, final = 0.332219 0.0582973 Final line search alpha, max atom move = 6.54352e-07 3.8147e-08 Iterations, force evaluations = 17 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030841 | 0.030841 | 0.030841 | 0.0 | 76.89 Neigh | 0.0045216 | 0.0045216 | 0.0045216 | 0.0 | 11.27 Comm | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.15 Other | | 0.003298 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18988 -515.84722 -515.84722 -48.258141 144.83408 -190.056 -99.5525 -515.84722 0 18990 -515.84726 -515.84726 77.606847 80.095207 67.847234 84.8781 -515.84726 0 Loop time of 0.018312 on 1 procs for 2 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 = -515.847221899 -515.847256845 -515.847256845 Force two-norm initial, final = 0.222638 0.137635 Force max component initial, final = 0.150161 0.0670599 Final line search alpha, max atom move = 3.68985e-07 2.47441e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0161 | 0.0161 | 0.0161 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001652 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4311 ave 4311 max 4311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18990 -515.88582 -515.88582 -72.516368 189.09691 -264.85013 -141.79588 -515.88582 0 18992 -515.88599 -515.88599 150.42385 105.60268 170.67338 174.99548 -515.88599 0 Loop time of 0.0439739 on 1 procs for 2 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 = -515.885819694 -515.885988578 -515.885988578 Force two-norm initial, final = 0.338613 0.28162 Force max component initial, final = 0.209241 0.138246 Final line search alpha, max atom move = 1.05287e-07 1.45556e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041074 | 0.041074 | 0.041074 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.05 Other | | 0.002218 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18992 -515.92777 -515.92777 -4.4369806 287.06156 -213.02938 -87.343117 -515.92777 0 18999 -515.93077 -515.93077 80.55705 138.33223 135.88593 -32.547002 -515.93077 0 Loop time of 0.056124 on 1 procs for 7 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.92776665 -515.930773819 -515.930773819 Force two-norm initial, final = 0.417434 0.178406 Force max component initial, final = 0.22676 0.109257 Final line search alpha, max atom move = 2.63367e-07 2.87748e-08 Iterations, force evaluations = 7 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046781 | 0.046781 | 0.046781 | 0.0 | 83.35 Neigh | 0.0058742 | 0.0058742 | 0.0058742 | 0.0 | 10.47 Comm | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.04 Other | | 0.002311 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18999 -515.96917 -515.96917 -20.028563 495.22597 -294.14511 -261.16655 -515.96917 0 19000 -515.9694 -515.9694 29.847305 -4.4260254 4.5902922 89.377648 -515.9694 0 19007 -515.97015 -515.97015 7.3686298 -18.657093 -4.709636 45.472619 -515.97015 0 Loop time of 0.0529821 on 1 procs for 8 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 = -515.969171112 -515.970152212 -515.970152212 Force two-norm initial, final = 0.516927 0.0773129 Force max component initial, final = 0.391162 0.035921 Final line search alpha, max atom move = 1.27311e-06 4.57314e-08 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047222 | 0.047222 | 0.047222 | 0.0 | 89.13 Neigh | 0.0020347 | 0.0020347 | 0.0020347 | 0.0 | 3.84 Comm | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 1.88 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.05 Other | | 0.00269 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19007 -515.99316 -515.99316 -33.043426 448.05933 -461.06068 -86.128928 -515.99316 0 19009 -515.99351 -515.99351 50.668823 52.019837 37.618029 62.368603 -515.99351 0 Loop time of 0.0370331 on 1 procs for 2 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 = -515.993162643 -515.993512096 -515.993512096 Force two-norm initial, final = 0.520791 0.116992 Force max component initial, final = 0.364161 0.0492604 Final line search alpha, max atom move = 7.92996e-07 3.90633e-08 Iterations, force evaluations = 2 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033566 | 0.033566 | 0.033566 | 0.0 | 90.64 Neigh | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 2.63 Comm | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Other | | 0.001833 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19009 -515.9912 -515.9912 54.192845 505.89997 -421.95694 78.635505 -515.9912 0 19010 -515.9912 -515.9912 54.192845 505.89997 -421.95694 78.635505 -515.9912 0 Loop time of 0.038821 on 1 procs for 1 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.991198641 -515.991198641 -515.991198641 Force two-norm initial, final = 0.531531 0.531531 Force max component initial, final = 0.399557 0.399557 Final line search alpha, max atom move = 2.38683e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03572 | 0.03572 | 0.03572 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.002368 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19010 -515.95722 -515.95722 112.21739 889.21892 -857.19766 304.6309 -515.95722 0 19011 -515.95722 -515.95722 112.21739 889.21892 -857.19766 304.6309 -515.95722 0 Loop time of 0.0453432 on 1 procs for 1 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 = -515.957220395 -515.957220395 -515.957220395 Force two-norm initial, final = 1.00687 1.00687 Force max component initial, final = 0.7023 0.7023 Final line search alpha, max atom move = 6.78965e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043144 | 0.043144 | 0.043144 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.05 Other | | 0.001633 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19011 -515.88915 -515.88915 260.18408 1209.2711 -1240.0202 811.30136 -515.88915 0 19020 -515.89047 -515.89047 385.66009 -157.22013 560.86503 753.33538 -515.89047 0 Loop time of 0.081249 on 1 procs for 9 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 = -515.889145304 -515.890473248 -515.890473248 Force two-norm initial, final = 1.52362 0.754812 Force max component initial, final = 0.97936 0.594911 Final line search alpha, max atom move = 1.60305e-08 9.53674e-09 Iterations, force evaluations = 9 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056775 | 0.056775 | 0.056775 | 0.0 | 69.88 Neigh | 0.019983 | 0.019983 | 0.019983 | 0.0 | 24.59 Comm | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.04 Other | | 0.003163 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19020 -515.79135 -515.79135 650.2106 117.68885 258.83667 1574.1063 -515.79135 0 19027 -515.79466 -515.79466 158.70247 245.74084 68.653352 161.71323 -515.79466 0 Loop time of 0.0399411 on 1 procs for 7 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 = -515.791346055 -515.794655853 -515.794655853 Force two-norm initial, final = 1.30358 0.271299 Force max component initial, final = 1.24314 0.19418 Final line search alpha, max atom move = 8.58699e-08 1.66742e-08 Iterations, force evaluations = 7 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034994 | 0.034994 | 0.034994 | 0.0 | 87.61 Neigh | 0.0022051 | 0.0022051 | 0.0022051 | 0.0 | 5.52 Comm | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.05 Other | | 0.001929 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19027 -515.67332 -515.67332 526.2165 451.83209 -137.33109 1264.1485 -515.67332 0 19039 -515.67944 -515.67944 74.809202 84.964122 122.38908 17.074404 -515.67944 0 Loop time of 0.0676329 on 1 procs for 12 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.67331948 -515.679439742 -515.679439742 Force two-norm initial, final = 1.1151 0.170639 Force max component initial, final = 0.998709 0.0967413 Final line search alpha, max atom move = 2.11874e-07 2.0497e-08 Iterations, force evaluations = 12 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03913 | 0.03913 | 0.03913 | 0.0 | 57.86 Neigh | 0.0047629 | 0.0047629 | 0.0047629 | 0.0 | 7.04 Comm | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.04 Other | | 0.02255 | | | 33.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19039 -515.54142 -515.54142 494.07918 165.43081 -22.998274 1339.805 -515.54142 0 19054 -515.55431 -515.55431 101.46476 294.75496 -218.71926 228.35858 -515.55431 0 Loop time of 0.08867 on 1 procs for 15 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.541420495 -515.554307043 -515.554307043 Force two-norm initial, final = 1.18145 0.384978 Force max component initial, final = 1.05886 0.233094 Final line search alpha, max atom move = 4.23904e-08 9.88094e-09 Iterations, force evaluations = 15 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062239 | 0.062239 | 0.062239 | 0.0 | 70.19 Neigh | 0.0061173 | 0.0061173 | 0.0061173 | 0.0 | 6.90 Comm | 0.017587 | 0.017587 | 0.017587 | 0.0 | 19.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.04 Other | | 0.002693 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19054 -515.41659 -515.41659 514.38139 232.19977 -292.47718 1603.4216 -515.41659 0 19075 -515.42557 -515.42557 96.532289 176.35301 45.781781 67.462079 -515.42557 0 Loop time of 0.0778739 on 1 procs for 21 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 = -515.416590194 -515.42557031 -515.42557031 Force two-norm initial, final = 1.34619 0.223035 Force max component initial, final = 1.26777 0.139499 Final line search alpha, max atom move = 1.37804e-07 1.92236e-08 Iterations, force evaluations = 21 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035979 | 0.035979 | 0.035979 | 0.0 | 46.20 Neigh | 0.024814 | 0.024814 | 0.024814 | 0.0 | 31.86 Comm | 0.013893 | 0.013893 | 0.013893 | 0.0 | 17.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.04 Other | | 0.003154 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19075 -515.28421 -515.28421 495.9403 -23.182587 11.012185 1499.9913 -515.28421 0 19100 -515.29832 -515.29832 -56.6333 201.05343 -269.84729 -101.10604 -515.29832 0 19102 -515.2988 -515.2988 478.62799 811.31039 90.612601 533.96097 -515.2988 0 Loop time of 0.115366 on 1 procs for 27 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 = -515.28421241 -515.298801831 -515.298801831 Force two-norm initial, final = 1.30994 0.775936 Force max component initial, final = 1.18646 0.642103 Final line search alpha, max atom move = 1.92533e-08 1.23626e-08 Iterations, force evaluations = 27 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099377 | 0.099377 | 0.099377 | 0.0 | 86.14 Neigh | 0.010011 | 0.010011 | 0.010011 | 0.0 | 8.68 Comm | 0.002012 | 0.002012 | 0.002012 | 0.0 | 1.74 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Other | | 0.003905 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 24 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19102 -515.16483 -515.16483 846.95764 528.66287 106.12512 1906.0849 -515.16483 0 19114 -515.17234 -515.17234 175.81555 126.45908 118.97893 282.00864 -515.17234 0 Loop time of 0.0684359 on 1 procs for 12 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 = -515.164826667 -515.172338836 -515.172338836 Force two-norm initial, final = 1.62998 0.298721 Force max component initial, final = 1.508 0.223111 Final line search alpha, max atom move = 7.96735e-08 1.77761e-08 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057841 | 0.057841 | 0.057841 | 0.0 | 84.52 Neigh | 0.0063417 | 0.0063417 | 0.0063417 | 0.0 | 9.27 Comm | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.05 Other | | 0.002845 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19114 -515.04336 -515.04336 528.59034 -189.42316 165.21232 1609.9819 -515.04336 0 19124 -515.05332 -515.05332 -59.618316 25.198843 -204.27917 0.22538212 -515.05332 0 Loop time of 0.0935638 on 1 procs for 10 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.043362201 -515.053321917 -515.053321917 Force two-norm initial, final = 1.38371 0.254266 Force max component initial, final = 1.27438 0.161745 Final line search alpha, max atom move = 1.33893e-07 2.16565e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052691 | 0.052691 | 0.052691 | 0.0 | 56.32 Neigh | 0.018764 | 0.018764 | 0.018764 | 0.0 | 20.05 Comm | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.03 Other | | 0.02072 | | | 22.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19124 -514.93427 -514.93427 293.88522 -234.56657 -132.24256 1248.4648 -514.93427 0 19130 -514.94248 -514.94248 175.32418 202.21553 123.24107 200.51595 -514.94248 0 Loop time of 0.0513289 on 1 procs for 6 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.93426892 -514.942478395 -514.942478395 Force two-norm initial, final = 1.1376 0.347964 Force max component initial, final = 0.988687 0.160196 Final line search alpha, max atom move = 5.95315e-08 9.53674e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043162 | 0.043162 | 0.043162 | 0.0 | 84.09 Neigh | 0.0044882 | 0.0044882 | 0.0044882 | 0.0 | 8.74 Comm | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.05 Other | | 0.002509 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19130 -514.8395 -514.8395 535.94183 83.269446 201.16873 1323.3873 -514.8395 0 19140 -514.8524 -514.8524 128.01795 386.9736 -136.15105 133.23129 -514.8524 0 Loop time of 0.0414729 on 1 procs for 10 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 = -514.839498527 -514.852404022 -514.852404022 Force two-norm initial, final = 1.12176 0.386389 Force max component initial, final = 1.04824 0.306702 Final line search alpha, max atom move = 6.89621e-08 2.11508e-08 Iterations, force evaluations = 10 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030312 | 0.030312 | 0.030312 | 0.0 | 73.09 Neigh | 0.0060534 | 0.0060534 | 0.0060534 | 0.0 | 14.60 Comm | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.10 Other | | 0.003566 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19140 -514.76754 -514.76754 498.28605 421.57441 -59.853618 1133.1373 -514.76754 0 19147 -514.77328 -514.77328 67.245611 196.21228 6.8145267 -1.2899756 -514.77328 0 Loop time of 0.029181 on 1 procs for 7 steps with 116 atoms 109.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.767542856 -514.773282036 -514.773282036 Force two-norm initial, final = 1.04096 0.296902 Force max component initial, final = 0.897917 0.155529 Final line search alpha, max atom move = 7.13825e-08 1.1102e-08 Iterations, force evaluations = 7 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022056 | 0.022056 | 0.022056 | 0.0 | 75.58 Neigh | 0.0037191 | 0.0037191 | 0.0037191 | 0.0 | 12.74 Comm | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 Other | | 0.002373 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19147 -514.70995 -514.70995 394.97735 306.46508 72.272399 806.19456 -514.70995 0 19148 -514.70995 -514.70995 394.97735 306.46508 72.272399 806.19456 -514.70995 0 Loop time of 0.0229921 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.709951183 -514.709951183 -514.709951183 Force two-norm initial, final = 0.738125 0.738125 Force max component initial, final = 0.639097 0.639097 Final line search alpha, max atom move = 1.49222e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019375 | 0.019375 | 0.019375 | 0.0 | 84.27 Neigh | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 3.36 Comm | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.11 Other | | 0.002059 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19148 -514.66374 -514.66374 639.9731 397.18666 117.27723 1405.4554 -514.66374 0 19155 -514.67287 -514.67287 148.86994 4.4944632 129.67363 312.44174 -514.67287 0 Loop time of 0.0446548 on 1 procs for 7 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.663737108 -514.672867007 -514.672867007 Force two-norm initial, final = 1.22351 0.485576 Force max component initial, final = 1.11415 0.247746 Final line search alpha, max atom move = 3.84941e-08 9.53674e-09 Iterations, force evaluations = 7 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037084 | 0.037084 | 0.037084 | 0.0 | 83.05 Neigh | 0.00365 | 0.00365 | 0.00365 | 0.0 | 8.17 Comm | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.06 Other | | 0.002779 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19155 -514.65063 -514.65063 285.59364 69.184027 149.03223 638.56466 -514.65063 0 19156 -514.65063 -514.65063 285.59364 69.184027 149.03223 638.56466 -514.65063 0 Loop time of 0.0433218 on 1 procs for 1 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 = -514.650626125 -514.650626125 -514.650626125 Force two-norm initial, final = 0.628499 0.628499 Force max component initial, final = 0.506523 0.506523 Final line search alpha, max atom move = 1.88279e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040263 | 0.040263 | 0.040263 | 0.0 | 92.94 Neigh | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 1.81 Comm | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.04 Other | | 0.001634 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19156 -514.64597 -514.64597 314.0504 94.565016 140.96102 706.62517 -514.64597 0 19157 -514.64597 -514.64597 314.0504 94.565016 140.96102 706.62517 -514.64597 0 Loop time of 0.0358009 on 1 procs for 1 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 = -514.645965339 -514.645965339 -514.645965339 Force two-norm initial, final = 0.668466 0.668466 Force max component initial, final = 0.56051 0.56051 Final line search alpha, max atom move = 1.70144e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016433 | 0.016433 | 0.016433 | 0.0 | 45.90 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 2.16 Comm | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.05 Other | | 0.01795 | | | 50.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19157 -514.65919 -514.65919 231.15232 81.870138 104.57007 507.01675 -514.65919 0 19159 -514.65919 -514.65919 147.97599 22.904576 43.039329 377.98407 -514.65919 0 Loop time of 0.061542 on 1 procs for 2 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.659186227 -514.659191488 -514.659191488 Force two-norm initial, final = 0.555664 0.476369 Force max component initial, final = 0.402176 0.299829 Final line search alpha, max atom move = 3.18073e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055206 | 0.055206 | 0.055206 | 0.0 | 89.71 Neigh | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 3.88 Comm | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.08 Other | | 0.002917 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19159 -514.68956 -514.68956 -47.411379 -36.398642 -20.19476 -85.640736 -514.68956 0 19163 -514.69662 -514.69662 154.35014 188.00181 -107.03285 382.08147 -514.69662 0 Loop time of 0.056464 on 1 procs for 4 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.689561937 -514.696618488 -514.696618488 Force two-norm initial, final = 0.45934 0.412772 Force max component initial, final = 0.121963 0.303048 Final line search alpha, max atom move = 6.29389e-08 1.90735e-08 Iterations, force evaluations = 4 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035125 | 0.035125 | 0.035125 | 0.0 | 62.21 Neigh | 0.01827 | 0.01827 | 0.01827 | 0.0 | 32.36 Comm | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.04 Other | | 0.002139 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19163 -514.74704 -514.74704 -150.95681 94.198136 -191.89065 -355.17793 -514.74704 0 19165 -514.74713 -514.74713 159.42616 195.68887 130.50576 152.08387 -514.74713 0 Loop time of 0.048233 on 1 procs for 2 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 = -514.74703662 -514.747133461 -514.747133461 Force two-norm initial, final = 0.388471 0.303602 Force max component initial, final = 0.281676 0.155159 Final line search alpha, max atom move = 9.61083e-08 1.49121e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044197 | 0.044197 | 0.044197 | 0.0 | 91.63 Neigh | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 1.99 Comm | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.05 Other | | 0.002314 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19165 -514.81219 -514.81219 -217.06606 100.0164 32.720678 -783.93526 -514.81219 0 19167 -514.81235 -514.81235 263.98542 255.41404 242.85357 293.68866 -514.81235 0 Loop time of 0.033875 on 1 procs for 2 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.812187394 -514.812354238 -514.812354238 Force two-norm initial, final = 0.728909 0.519254 Force max component initial, final = 0.621594 0.232884 Final line search alpha, max atom move = 3.9634e-08 9.2301e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029984 | 0.029984 | 0.029984 | 0.0 | 88.51 Neigh | 0.001313 | 0.001313 | 0.001313 | 0.0 | 3.88 Comm | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.06 Other | | 0.001886 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19167 -514.88894 -514.88894 -130.93373 233.02313 140.2421 -766.06642 -514.88894 0 19186 -514.90778 -514.90778 91.069135 315.9308 -17.821468 -24.901928 -514.90778 0 Loop time of 0.0945072 on 1 procs for 19 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 = -514.88893547 -514.907782734 -514.907782734 Force two-norm initial, final = 0.891263 0.269717 Force max component initial, final = 0.607256 0.250344 Final line search alpha, max atom move = 1.53724e-07 3.84838e-08 Iterations, force evaluations = 19 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050226 | 0.050226 | 0.050226 | 0.0 | 53.15 Neigh | 0.0097055 | 0.0097055 | 0.0097055 | 0.0 | 10.27 Comm | 0.030625 | 0.030625 | 0.030625 | 0.0 | 32.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.04 Other | | 0.003915 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19186 -515.0064 -515.0064 -305.94172 468.08776 -119.02749 -1266.8854 -515.0064 0 19188 -515.0067 -515.0067 283.81357 410.3928 242.42546 198.62244 -515.0067 0 Loop time of 0.017179 on 1 procs for 2 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.006402127 -515.006698393 -515.006698393 Force two-norm initial, final = 1.11253 0.500851 Force max component initial, final = 1.00378 0.324995 Final line search alpha, max atom move = 4.86881e-08 1.58234e-08 Iterations, force evaluations = 2 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014495 | 0.014495 | 0.014495 | 0.0 | 84.38 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 4.60 Comm | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.05 Other | | 0.001361 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19188 -515.10793 -515.10793 -91.166601 645.29524 150.85169 -1069.6467 -515.10793 0 19194 -515.12061 -515.12061 -7.6250019 251.37235 -360.3547 86.107347 -515.12061 0 Loop time of 0.0244639 on 1 procs for 6 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 = -515.107931787 -515.120613742 -515.120613742 Force two-norm initial, final = 1.16398 0.419771 Force max component initial, final = 0.847213 0.28532 Final line search alpha, max atom move = 5.24973e-08 1.49786e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020651 | 0.020651 | 0.020651 | 0.0 | 84.41 Neigh | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 3.78 Comm | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.07 Other | | 0.002129 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19194 -515.23161 -515.23161 -412.54013 504.33982 -434.80119 -1307.159 -515.23161 0 19200 -515.24467 -515.24467 32.590821 -38.271038 -385.31373 521.35723 -515.24467 0 19202 -515.24479 -515.24479 252.32249 153.13962 458.84547 144.98238 -515.24479 0 Loop time of 0.033545 on 1 procs for 8 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 = -515.231610177 -515.244794197 -515.244794197 Force two-norm initial, final = 1.25875 0.4753 Force max component initial, final = 1.03508 0.363273 Final line search alpha, max atom move = 3.53152e-08 1.28291e-08 Iterations, force evaluations = 8 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025839 | 0.025839 | 0.025839 | 0.0 | 77.03 Neigh | 0.0035579 | 0.0035579 | 0.0035579 | 0.0 | 10.61 Comm | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 3.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Modify | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.11 Other | | 0.002969 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19202 -515.36522 -515.36522 -203.78014 350.50587 420.61832 -1382.4646 -515.36522 0 19204 -515.36576 -515.36576 232.31997 204.7057 213.7778 278.47641 -515.36576 0 Loop time of 0.0175672 on 1 procs for 2 steps with 116 atoms 113.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.365216471 -515.365762271 -515.365762271 Force two-norm initial, final = 1.24467 0.51823 Force max component initial, final = 1.09403 0.220447 Final line search alpha, max atom move = 4.30632e-08 9.49316e-09 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014782 | 0.014782 | 0.014782 | 0.0 | 84.14 Neigh | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 4.36 Comm | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.12 Other | | 0.001447 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19204 -515.47659 -515.47659 -235.70113 280.72156 192.93207 -1180.757 -515.47659 0 19253 -515.53005 -515.53005 131.44697 332.14861 -195.71944 257.91174 -515.53005 0 Loop time of 0.105136 on 1 procs for 49 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.47659457 -515.530050894 -515.530050894 Force two-norm initial, final = 1.20857 0.379369 Force max component initial, final = 0.934164 0.262566 Final line search alpha, max atom move = 6.47028e-08 1.69887e-08 Iterations, force evaluations = 49 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074818 | 0.074818 | 0.074818 | 0.0 | 71.16 Neigh | 0.019394 | 0.019394 | 0.019394 | 0.0 | 18.45 Comm | 0.0036221 | 0.0036221 | 0.0036221 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.08 Other | | 0.007218 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19512 ave 19512 max 19512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19512 Ave neighs/atom = 168.207 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19253 -515.6649 -515.6649 -431.80013 277.48012 -138.06716 -1434.8134 -515.6649 0 19256 -515.6654 -515.6654 302.57075 420.56509 300.70419 186.44297 -515.6654 0 Loop time of 0.0405412 on 1 procs for 3 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.664896963 -515.665402309 -515.665402309 Force two-norm initial, final = 1.22942 0.59462 Force max component initial, final = 1.13426 0.33229 Final line search alpha, max atom move = 2.87001e-08 9.53674e-09 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035822 | 0.035822 | 0.035822 | 0.0 | 88.36 Neigh | 0.001148 | 0.001148 | 0.001148 | 0.0 | 2.83 Comm | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.07 Other | | 0.002643 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19256 -515.78125 -515.78125 -224.98825 222.29318 379.54009 -1276.798 -515.78125 0 19283 -515.81323 -515.81323 167.44301 -68.413409 249.83262 320.90982 -515.81323 0 Loop time of 0.102703 on 1 procs for 27 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 = -515.781252498 -515.813226438 -515.813226438 Force two-norm initial, final = 1.30511 0.343609 Force max component initial, final = 1.00892 0.253629 Final line search alpha, max atom move = 7.32962e-08 1.859e-08 Iterations, force evaluations = 27 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051499 | 0.051499 | 0.051499 | 0.0 | 50.14 Neigh | 0.044505 | 0.044505 | 0.044505 | 0.0 | 43.33 Comm | 0.0022995 | 0.0022995 | 0.0022995 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.05 Other | | 0.00435 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19283 -515.92888 -515.92888 -284.47812 -342.40963 451.26033 -962.28506 -515.92888 0 19300 -515.93883 -515.93883 -22.904984 -122.06818 -71.176574 124.5298 -515.93883 0 19306 -515.94001 -515.94001 38.267079 27.735065 21.191076 65.875097 -515.94001 0 Loop time of 0.112891 on 1 procs for 23 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 = -515.928877911 -515.940014639 -515.940014639 Force two-norm initial, final = 0.963382 0.134122 Force max component initial, final = 0.760009 0.0520337 Final line search alpha, max atom move = 3.6656e-07 1.90735e-08 Iterations, force evaluations = 23 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084131 | 0.084131 | 0.084131 | 0.0 | 74.52 Neigh | 0.021897 | 0.021897 | 0.021897 | 0.0 | 19.40 Comm | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 1.91 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.05 Other | | 0.004638 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19306 -516.03354 -516.03354 -257.7109 -279.19214 348.27706 -842.21763 -516.03354 0 19312 -516.03646 -516.03646 184.07803 393.52231 247.24124 -88.529465 -516.03646 0 Loop time of 0.059243 on 1 procs for 6 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 = -516.03353581 -516.036458394 -516.036458394 Force two-norm initial, final = 0.810491 0.388006 Force max component initial, final = 0.665 0.310698 Final line search alpha, max atom move = 6.12652e-08 1.9035e-08 Iterations, force evaluations = 6 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03985 | 0.03985 | 0.03985 | 0.0 | 67.26 Neigh | 0.015525 | 0.015525 | 0.015525 | 0.0 | 26.21 Comm | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.05 Other | | 0.002707 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19544 ave 19544 max 19544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19544 Ave neighs/atom = 168.483 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19312 -516.09538 -516.09538 32.85502 37.064343 669.712 -608.21129 -516.09538 0 19323 -516.09738 -516.09738 189.2935 -31.744327 63.085624 536.53921 -516.09738 0 Loop time of 0.0693831 on 1 procs for 11 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 = -516.095375867 -516.097376823 -516.097376823 Force two-norm initial, final = 0.737038 0.44125 Force max component initial, final = 0.528654 0.423673 Final line search alpha, max atom move = 4.20817e-08 1.78289e-08 Iterations, force evaluations = 11 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059596 | 0.059596 | 0.059596 | 0.0 | 85.89 Neigh | 0.0054066 | 0.0054066 | 0.0054066 | 0.0 | 7.79 Comm | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Other | | 0.003011 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19323 -516.11884 -516.11884 147.07475 -477.67876 553.44982 365.4532 -516.11884 0 19329 -516.11914 -516.11914 88.586385 156.20755 147.87934 -38.327732 -516.11914 0 Loop time of 0.0528798 on 1 procs for 6 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 = -516.118838903 -516.119136712 -516.119136712 Force two-norm initial, final = 0.654425 0.202908 Force max component initial, final = 0.436837 0.123338 Final line search alpha, max atom move = 2.15376e-07 2.6564e-08 Iterations, force evaluations = 6 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032459 | 0.032459 | 0.032459 | 0.0 | 61.38 Neigh | 0.001817 | 0.001817 | 0.001817 | 0.0 | 3.44 Comm | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.05 Other | | 0.01773 | | | 33.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19329 -516.1059 -516.1059 116.44637 -359.77996 644.99922 64.119841 -516.1059 0 19333 -516.10603 -516.10603 131.43417 -7.1495067 344.73182 56.720195 -516.10603 0 Loop time of 0.052716 on 1 procs for 4 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.105895188 -516.106026599 -516.106026599 Force two-norm initial, final = 0.59443 0.294408 Force max component initial, final = 0.509115 0.272061 Final line search alpha, max atom move = 8.30767e-08 2.26019e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049644 | 0.049644 | 0.049644 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.05 Other | | 0.002308 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:38 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51962 3.51962 3.51962 Created orthogonal box = (0 0 0) to (4.31063 2.48875 117.859) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74751 4.97749 6.09616 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.71505 -514.71505 4600.6234 -1104.6979 -1104.6979 16011.266 -514.71505 0 23 -515.41266 -515.41266 704.82798 923.66703 923.66703 267.14987 -515.41266 0 Loop time of 0.110581 on 1 procs for 23 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 = -514.715053107 -515.412659319 -515.412659319 Force two-norm initial, final = 14.1189 1.10497 Force max component initial, final = 12.6357 0.730763 Final line search alpha, max atom move = 6.5252e-09 4.76837e-09 Iterations, force evaluations = 23 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079254 | 0.079254 | 0.079254 | 0.0 | 71.67 Neigh | 0.0086331 | 0.0086331 | 0.0086331 | 0.0 | 7.81 Comm | 0.0021019 | 0.0021019 | 0.0021019 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02059 | | | 18.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19631 ave 19631 max 19631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19631 Ave neighs/atom = 169.233 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 -515.83359 -515.83359 -1409.1977 553.65975 391.51141 -5172.7641 -515.83359 0 37 -516.08758 -516.08758 711.22106 594.78582 626.97335 911.90402 -516.08758 0 Loop time of 0.081569 on 1 procs for 14 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.83358725 -516.087576198 -516.087576198 Force two-norm initial, final = 4.68449 1.35585 Force max component initial, final = 4.09039 0.721605 Final line search alpha, max atom move = 6.4601e-09 4.66164e-09 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041745 | 0.041745 | 0.041745 | 0.0 | 51.18 Neigh | 0.006937 | 0.006937 | 0.006937 | 0.0 | 8.50 Comm | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03135 | | | 38.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37 -516.08711 -516.08711 711.25347 506.83313 713.79012 913.13716 -516.08711 0 38 -516.08711 -516.08711 711.25347 506.83313 713.79012 913.13716 -516.08711 0 Loop time of 0.0539789 on 1 procs for 1 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.087108318 -516.087108318 -516.087108318 Force two-norm initial, final = 1.35954 1.35954 Force max component initial, final = 0.72062 0.72062 Final line search alpha, max atom move = 6.61704e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050361 | 0.050361 | 0.050361 | 0.0 | 93.30 Neigh | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 1.53 Comm | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Other | | 0.00205 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38 -516.08572 -516.08572 714.04636 417.34407 799.93037 924.86464 -516.08572 0 39 -516.08572 -516.08572 714.04636 417.34407 799.93037 924.86464 -516.08572 0 Loop time of 0.032692 on 1 procs for 1 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 = -516.085720706 -516.085720706 -516.085720706 Force two-norm initial, final = 1.37531 1.37531 Force max component initial, final = 0.729875 0.729875 Final line search alpha, max atom move = 6.53313e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028909 | 0.028909 | 0.028909 | 0.0 | 88.43 Neigh | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 3.60 Comm | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.06 Other | | 0.001884 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39 -516.08343 -516.08343 717.90693 326.66354 885.81245 941.24481 -516.08343 0 40 -516.08343 -516.08343 717.90693 326.66354 885.81245 941.24481 -516.08343 0 Loop time of 0.0425811 on 1 procs for 1 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 = -516.083434494 -516.083434494 -516.083434494 Force two-norm initial, final = 1.39954 1.39954 Force max component initial, final = 0.742802 0.742802 Final line search alpha, max atom move = 3.20972e-09 2.38419e-09 Iterations, force evaluations = 1 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038403 | 0.038403 | 0.038403 | 0.0 | 90.19 Neigh | 0.001245 | 0.001245 | 0.001245 | 0.0 | 2.92 Comm | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 1.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.06 Other | | 0.002138 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40 -516.08029 -516.08029 723.94702 234.92036 972.07784 964.84286 -516.08029 0 41 -516.08029 -516.08029 723.94702 234.92036 972.07784 964.84286 -516.08029 0 Loop time of 0.052506 on 1 procs for 1 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 = -516.080288081 -516.080288081 -516.080288081 Force two-norm initial, final = 1.43339 1.43339 Force max component initial, final = 0.767135 0.767135 Final line search alpha, max atom move = 3.10791e-09 2.38419e-09 Iterations, force evaluations = 1 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031402 | 0.031402 | 0.031402 | 0.0 | 59.81 Neigh | 0.001267 | 0.001267 | 0.001267 | 0.0 | 2.41 Comm | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.04 Other | | 0.01902 | | | 36.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41 -516.07632 -516.07632 731.22787 142.82504 1057.1685 993.6901 -516.07632 0 42 -516.07632 -516.07632 731.22787 142.82504 1057.1685 993.6901 -516.07632 0 Loop time of 0.037842 on 1 procs for 1 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 = -516.076322687 -516.076322687 -516.076322687 Force two-norm initial, final = 1.47512 1.47512 Force max component initial, final = 0.834286 0.834286 Final line search alpha, max atom move = 5.71551e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034168 | 0.034168 | 0.034168 | 0.0 | 90.29 Neigh | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 2.09 Comm | 0.000741 | 0.000741 | 0.000741 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Other | | 0.002124 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42 -516.07158 -516.07158 739.71726 50.327963 1141.8037 1027.0201 -516.07158 0 43 -516.07158 -516.07158 739.71726 50.327963 1141.8037 1027.0201 -516.07158 0 Loop time of 0.081022 on 1 procs for 1 steps with 116 atoms 29.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.07157725 -516.07157725 -516.07157725 Force two-norm initial, final = 1.52423 1.52423 Force max component initial, final = 0.901077 0.901077 Final line search alpha, max atom move = 5.29186e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076511 | 0.076511 | 0.076511 | 0.0 | 94.43 Neigh | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 1.50 Comm | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.04 Other | | 0.002452 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43 -516.0661 -516.0661 751.1609 -41.369242 1226.351 1068.501 -516.0661 0 44 -516.0661 -516.0661 751.1609 -41.369242 1226.351 1068.501 -516.0661 0 Loop time of 0.0193422 on 1 procs for 1 steps with 116 atoms 103.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.066098014 -516.066098014 -516.066098014 Force two-norm initial, final = 1.58192 1.58192 Force max component initial, final = 0.967799 0.967799 Final line search alpha, max atom move = 4.92702e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016141 | 0.016141 | 0.016141 | 0.0 | 83.45 Neigh | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 4.38 Comm | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.11 Other | | 0.001649 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44 -516.05993 -516.05993 764.41913 -131.24762 1310.0716 1114.4334 -516.05993 0 45 -516.05993 -516.05993 764.41913 -131.24762 1310.0716 1114.4334 -516.05993 0 Loop time of 0.022465 on 1 procs for 1 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 = -516.059930093 -516.059930093 -516.059930093 Force two-norm initial, final = 1.64565 1.64565 Force max component initial, final = 1.03387 1.03387 Final line search alpha, max atom move = 4.61216e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019535 | 0.019535 | 0.019535 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.11 Other | | 0.002226 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45 -516.05312 -516.05312 779.61044 -220.00075 1393.6785 1165.1535 -516.05312 0 46 -516.05312 -516.05312 779.61044 -220.00075 1393.6785 1165.1535 -516.05312 0 Loop time of 0.0189259 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.053121338 -516.053121338 -516.053121338 Force two-norm initial, final = 1.71531 1.71531 Force max component initial, final = 1.09985 1.09985 Final line search alpha, max atom move = 2.16774e-09 2.38419e-09 Iterations, force evaluations = 1 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016649 | 0.016649 | 0.016649 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.09 Other | | 0.001695 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46 -516.04572 -516.04572 797.26847 -305.86116 1476.3575 1221.3091 -516.04572 0 47 -516.04572 -516.04572 797.26847 -305.86116 1476.3575 1221.3091 -516.04572 0 Loop time of 0.0210352 on 1 procs for 1 steps with 116 atoms 114.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.04571796 -516.04571796 -516.04571796 Force two-norm initial, final = 1.79002 1.79002 Force max component initial, final = 1.1651 1.1651 Final line search alpha, max atom move = 2.04634e-09 2.38419e-09 Iterations, force evaluations = 1 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018341 | 0.018341 | 0.018341 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.10 Other | | 0.002036 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47 -516.03778 -516.03778 817.04734 -388.7236 1558.6785 1281.1872 -516.03778 0 48 -516.03778 -516.03778 817.04734 -388.7236 1558.6785 1281.1872 -516.03778 0 Loop time of 0.0220771 on 1 procs for 1 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 = -516.037775193 -516.037775193 -516.037775193 Force two-norm initial, final = 1.86875 1.86875 Force max component initial, final = 1.23006 1.23006 Final line search alpha, max atom move = 1.93826e-09 2.38419e-09 Iterations, force evaluations = 1 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019177 | 0.019177 | 0.019177 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.002196 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19575 ave 19575 max 19575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19575 Ave neighs/atom = 168.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48 -516.02934 -516.02934 840.7656 -467.70914 1640.9078 1349.0981 -516.02934 0 49 -516.02934 -516.02934 840.7656 -467.70914 1640.9078 1349.0981 -516.02934 0 Loop time of 0.019556 on 1 procs for 1 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.029337784 -516.029337784 -516.029337784 Force two-norm initial, final = 1.95291 1.95291 Force max component initial, final = 1.29496 1.29496 Final line search alpha, max atom move = 1.84113e-09 2.38419e-09 Iterations, force evaluations = 1 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017073 | 0.017073 | 0.017073 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.11 Other | | 0.001852 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49 -516.02046 -516.02046 864.55563 -543.40135 1720.3705 1416.6977 -516.02046 0 50 -516.02046 -516.02046 864.55563 -543.40135 1720.3705 1416.6977 -516.02046 0 Loop time of 0.0231721 on 1 procs for 1 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.020460278 -516.020460278 -516.020460278 Force two-norm initial, final = 2.03702 2.03702 Force max component initial, final = 1.35766 1.35766 Final line search alpha, max atom move = 1.75609e-09 2.38419e-09 Iterations, force evaluations = 1 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020154 | 0.020154 | 0.020154 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.17 Other | | 0.002286 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50 -516.01119 -516.01119 891.92535 -614.50124 1800.3147 1489.9626 -516.01119 0 58 -516.04036 -516.04036 239.40664 62.61755 528.74779 126.85458 -516.04036 0 Loop time of 0.029006 on 1 procs for 8 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 = -516.011192731 -516.040357279 -516.040357279 Force two-norm initial, final = 2.12487 0.525157 Force max component initial, final = 1.42075 0.417215 Final line search alpha, max atom move = 2.28581e-08 9.53674e-09 Iterations, force evaluations = 8 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023752 | 0.023752 | 0.023752 | 0.0 | 81.89 Neigh | 0.001626 | 0.001626 | 0.001626 | 0.0 | 5.61 Comm | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 3.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.12 Other | | 0.002637 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 4 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58 -516.03104 -516.03104 268.32634 -0.23325771 604.59259 200.61969 -516.03104 0 59 -516.03104 -516.03104 268.32634 -0.23325771 604.59259 200.61969 -516.03104 0 Loop time of 0.020124 on 1 procs for 1 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 = -516.031035274 -516.031035274 -516.031035274 Force two-norm initial, final = 0.58503 0.58503 Force max component initial, final = 0.477275 0.477275 Final line search alpha, max atom move = 1.99816e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017593 | 0.017593 | 0.017593 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001901 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59 -516.02143 -516.02143 300.48093 -58.686557 679.88 280.24936 -516.02143 0 62 -516.02145 -516.02145 224.94783 -99.393521 566.85675 207.38027 -516.02145 0 Loop time of 0.0206571 on 1 procs for 3 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 = -516.021434203 -516.021448846 -516.021448846 Force two-norm initial, final = 0.655468 0.568844 Force max component initial, final = 0.536708 0.44749 Final line search alpha, max atom move = 2.13116e-08 9.53674e-09 Iterations, force evaluations = 3 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018185 | 0.018185 | 0.018185 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.07 Other | | 0.001851 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62 -516.01162 -516.01162 259.84711 -152.64833 642.28445 289.90521 -516.01162 0 63 -516.01162 -516.01162 259.84711 -152.64833 642.28445 289.90521 -516.01162 0 Loop time of 0.021991 on 1 procs for 1 steps with 116 atoms 109.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -516.011617616 -516.011617616 -516.011617616 Force two-norm initial, final = 0.645413 0.645413 Force max component initial, final = 0.507051 0.507051 Final line search alpha, max atom move = 1.88083e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019139 | 0.019139 | 0.019139 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.12 Other | | 0.002115 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63 -516.0016 -516.0016 296.98961 -201.93683 716.94614 375.95953 -516.0016 0 64 -516.0016 -516.0016 296.98961 -201.93683 716.94614 375.95953 -516.0016 0 Loop time of 0.020349 on 1 procs for 1 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 = -516.00159922 -516.00159922 -516.00159922 Force two-norm initial, final = 0.727889 0.727889 Force max component initial, final = 0.565993 0.565993 Final line search alpha, max atom move = 1.68496e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017805 | 0.017805 | 0.017805 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.00191 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64 -515.99144 -515.99144 334.84263 -246.84529 788.9531 462.42007 -515.99144 0 65 -515.99144 -515.99144 334.84263 -246.84529 788.9531 462.42007 -515.99144 0 Loop time of 0.023123 on 1 procs for 1 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 = -515.991439417 -515.991439417 -515.991439417 Force two-norm initial, final = 0.812222 0.812222 Force max component initial, final = 0.622838 0.622838 Final line search alpha, max atom move = 1.53117e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020043 | 0.020043 | 0.020043 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000736 | 0.000736 | 0.000736 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.002317 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65 -515.98118 -515.98118 374.59403 -288.40069 860.42205 551.76073 -515.98118 0 66 -515.98118 -515.98118 374.59403 -288.40069 860.42205 551.76073 -515.98118 0 Loop time of 0.0217602 on 1 procs for 1 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 = -515.981181122 -515.981181122 -515.981181122 Force two-norm initial, final = 0.8997 0.8997 Force max component initial, final = 0.679259 0.679259 Final line search alpha, max atom move = 1.40399e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018919 | 0.018919 | 0.018919 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.10 Other | | 0.00215 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66 -515.97087 -515.97087 414.66733 -326.52876 929.53617 640.99457 -515.97087 0 67 -515.97087 -515.97087 414.66733 -326.52876 929.53617 640.99457 -515.97087 0 Loop time of 0.0217092 on 1 procs for 1 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 = -515.97086686 -515.97086686 -515.97086686 Force two-norm initial, final = 0.987236 0.987236 Force max component initial, final = 0.733822 0.733822 Final line search alpha, max atom move = 6.498e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018898 | 0.018898 | 0.018898 | 0.0 | 87.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.00207 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 -515.96053 -515.96053 457.2855 -360.73703 998.7395 733.85403 -515.96053 0 68 -515.96053 -515.96053 457.2855 -360.73703 998.7395 733.85403 -515.96053 0 Loop time of 0.036021 on 1 procs for 1 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 = -515.960533929 -515.960533929 -515.960533929 Force two-norm initial, final = 1.07739 1.07739 Force max component initial, final = 0.788454 0.788454 Final line search alpha, max atom move = 6.04775e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032824 | 0.032824 | 0.032824 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.07 Other | | 0.002442 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 -515.95022 -515.95022 500.70478 -392.52242 1066.0094 828.62735 -515.95022 0 69 -515.95022 -515.95022 500.70478 -392.52242 1066.0094 828.62735 -515.95022 0 Loop time of 0.0371461 on 1 procs for 1 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.950216113 -515.950216113 -515.950216113 Force two-norm initial, final = 1.16821 1.16821 Force max component initial, final = 0.84156 0.84156 Final line search alpha, max atom move = 5.66611e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024595 | 0.024595 | 0.024595 | 0.0 | 66.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.01184 | | | 31.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4309 ave 4309 max 4309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -515.93995 -515.93995 542.66256 -422.57047 1130.6897 919.86844 -515.93995 0 70 -515.93995 -515.93995 542.66256 -422.57047 1130.6897 919.86844 -515.93995 0 Loop time of 0.056601 on 1 procs for 1 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.939950135 -515.939950135 -515.939950135 Force two-norm initial, final = 1.25662 1.25662 Force max component initial, final = 0.892622 0.892622 Final line search alpha, max atom move = 5.34198e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0538 | 0.0538 | 0.0538 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.04 Other | | 0.002108 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 -515.92977 -515.92977 584.89777 -450.03146 1193.2586 1011.4662 -515.92977 0 83 -515.94161 -515.94161 744.61151 174.21296 581.67108 1477.9505 -515.94161 0 Loop time of 0.083055 on 1 procs for 13 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.929769562 -515.94161141 -515.94161141 Force two-norm initial, final = 1.34434 1.2764 Force max component initial, final = 0.942017 1.16686 Final line search alpha, max atom move = 3.94387e-09 4.60193e-09 Iterations, force evaluations = 13 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072226 | 0.072226 | 0.072226 | 0.0 | 86.96 Neigh | 0.0064316 | 0.0064316 | 0.0064316 | 0.0 | 7.74 Comm | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.05 Other | | 0.002959 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83 -515.93193 -515.93193 788.00757 151.60404 641.8996 1570.5191 -515.93193 0 84 -515.93193 -515.93193 788.00757 151.60404 641.8996 1570.5191 -515.93193 0 Loop time of 0.0391238 on 1 procs for 1 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.931925682 -515.931925682 -515.931925682 Force two-norm initial, final = 1.3605 1.3605 Force max component initial, final = 1.23971 1.23971 Final line search alpha, max atom move = 3.84637e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035171 | 0.035171 | 0.035171 | 0.0 | 89.90 Neigh | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 2.12 Comm | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 Other | | 0.002315 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84 -515.92237 -515.92237 831.58876 129.9083 700.3105 1664.5475 -515.92237 0 85 -515.92237 -515.92237 831.58876 129.9083 700.3105 1664.5475 -515.92237 0 Loop time of 0.043757 on 1 procs for 1 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 = -515.922373105 -515.922373105 -515.922373105 Force two-norm initial, final = 1.44627 1.44627 Force max component initial, final = 1.31393 1.31393 Final line search alpha, max atom move = 3.6291e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039624 | 0.039624 | 0.039624 | 0.0 | 90.56 Neigh | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 2.80 Comm | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.07 Other | | 0.002136 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85 -515.91298 -515.91298 873.26102 108.27413 755.98473 1755.5242 -515.91298 0 86 -515.91298 -515.91298 873.26102 108.27413 755.98473 1755.5242 -515.91298 0 Loop time of 0.034054 on 1 procs for 1 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 = -515.912979672 -515.912979672 -515.912979672 Force two-norm initial, final = 1.5297 1.5297 Force max component initial, final = 1.38574 1.38574 Final line search alpha, max atom move = 3.44103e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030062 | 0.030062 | 0.030062 | 0.0 | 88.28 Neigh | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 3.78 Comm | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.07 Other | | 0.001989 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86 -515.90377 -515.90377 913.5127 87.739207 809.38545 1843.4135 -515.90377 0 90 -515.90392 -515.90392 122.6025 244.35221 163.41316 -39.957876 -515.90392 0 Loop time of 0.0604091 on 1 procs for 4 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.903767816 -515.903924962 -515.903924962 Force two-norm initial, final = 1.61076 0.340368 Force max component initial, final = 1.45512 0.19302 Final line search alpha, max atom move = 9.27201e-08 1.78968e-08 Iterations, force evaluations = 4 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043281 | 0.043281 | 0.043281 | 0.0 | 71.65 Neigh | 0.002403 | 0.002403 | 0.002403 | 0.0 | 3.98 Comm | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.04 Other | | 0.01385 | | | 22.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90 -515.89497 -515.89497 162.11562 224.29455 214.13088 47.921423 -515.89497 0 91 -515.89497 -515.89497 162.11562 224.29455 214.13088 47.921423 -515.89497 0 Loop time of 0.02773 on 1 procs for 1 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 = -515.894967888 -515.894967888 -515.894967888 Force two-norm initial, final = 0.361634 0.361634 Force max component initial, final = 0.177128 0.177128 Final line search alpha, max atom move = 5.38409e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025911 | 0.025911 | 0.025911 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.08 Other | | 0.001331 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91 -515.88623 -515.88623 199.93787 204.10874 262.85581 132.84907 -515.88623 0 92 -515.88623 -515.88623 199.93787 204.10874 262.85581 132.84907 -515.88623 0 Loop time of 0.031641 on 1 procs for 1 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 = -515.886230332 -515.886230332 -515.886230332 Force two-norm initial, final = 0.39836 0.39836 Force max component initial, final = 0.207581 0.207581 Final line search alpha, max atom move = 4.59424e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029076 | 0.029076 | 0.029076 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.08 Other | | 0.001899 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92 -515.87773 -515.87773 238.28826 184.76295 310.33695 219.76489 -515.87773 0 93 -515.87773 -515.87773 238.28826 184.76295 310.33695 219.76489 -515.87773 0 Loop time of 0.0439489 on 1 procs for 1 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.877728237 -515.877728237 -515.877728237 Force two-norm initial, final = 0.44741 0.44741 Force max component initial, final = 0.245077 0.245077 Final line search alpha, max atom move = 3.89132e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0414 | 0.0414 | 0.0414 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.05 Other | | 0.001919 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93 -515.86948 -515.86948 274.40396 164.88557 355.19816 303.12815 -515.86948 0 94 -515.86948 -515.86948 274.40396 164.88557 355.19816 303.12815 -515.86948 0 Loop time of 0.0384111 on 1 procs for 1 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 = -515.869477492 -515.869477492 -515.869477492 Force two-norm initial, final = 0.502274 0.502274 Force max component initial, final = 0.280505 0.280505 Final line search alpha, max atom move = 3.39985e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034746 | 0.034746 | 0.034746 | 0.0 | 90.46 Neigh | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 2.19 Comm | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.07 Other | | 0.002073 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94 -515.86149 -515.86149 308.90348 145.03016 397.67529 384.00498 -515.86149 0 95 -515.86149 -515.86149 308.90348 145.03016 397.67529 384.00498 -515.86149 0 Loop time of 0.037991 on 1 procs for 1 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.861493283 -515.861493283 -515.861493283 Force two-norm initial, final = 0.560304 0.560304 Force max component initial, final = 0.314049 0.314049 Final line search alpha, max atom move = 3.0367e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035156 | 0.035156 | 0.035156 | 0.0 | 92.54 Neigh | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 2.41 Comm | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.04 Other | | 0.001363 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95 -515.85379 -515.85379 341.42819 125.18745 437.76292 461.33421 -515.85379 0 96 -515.85379 -515.85379 341.42819 125.18745 437.76292 461.33421 -515.85379 0 Loop time of 0.0326271 on 1 procs for 1 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 = -515.853789114 -515.853789114 -515.853789114 Force two-norm initial, final = 0.619096 0.619096 Force max component initial, final = 0.364322 0.364322 Final line search alpha, max atom move = 2.61767e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029914 | 0.029914 | 0.029914 | 0.0 | 91.68 Neigh | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 2.52 Comm | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.05 Other | | 0.001348 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96 -515.84638 -515.84638 372.61528 105.87894 475.39579 536.57112 -515.84638 0 97 -515.84638 -515.84638 372.61528 105.87894 475.39579 536.57112 -515.84638 0 Loop time of 0.0379291 on 1 procs for 1 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.846378997 -515.846378997 -515.846378997 Force two-norm initial, final = 0.678197 0.678197 Force max component initial, final = 0.423737 0.423737 Final line search alpha, max atom move = 2.25063e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03452 | 0.03452 | 0.03452 | 0.0 | 91.01 Neigh | 0.00126 | 0.00126 | 0.00126 | 0.0 | 3.32 Comm | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.06 Other | | 0.001522 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97 -515.83928 -515.83928 402.0851 87 510.37607 608.87922 -515.83928 0 98 -515.83928 -515.83928 402.0851 87 510.37607 608.87922 -515.83928 0 Loop time of 0.0363421 on 1 procs for 1 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 = -515.839275289 -515.839275289 -515.839275289 Force two-norm initial, final = 0.736212 0.736212 Force max component initial, final = 0.48084 0.48084 Final line search alpha, max atom move = 1.98335e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032562 | 0.032562 | 0.032562 | 0.0 | 89.60 Neigh | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 3.29 Comm | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.06 Other | | 0.001869 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98 -515.83249 -515.83249 430.03501 68.190897 543.17194 678.7422 -515.83249 0 99 -515.83249 -515.83249 430.03501 68.190897 543.17194 678.7422 -515.83249 0 Loop time of 0.0805521 on 1 procs for 1 steps with 116 atoms 29.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.832489582 -515.832489582 -515.832489582 Force two-norm initial, final = 0.793039 0.793039 Force max component initial, final = 0.536011 0.536011 Final line search alpha, max atom move = 1.77921e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060124 | 0.060124 | 0.060124 | 0.0 | 74.64 Neigh | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.98 Comm | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Other | | 0.01886 | | | 23.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99 -515.82603 -515.82603 457.11168 50.331017 573.44879 747.55525 -515.82603 0 100 -515.82603 -515.82603 457.11168 50.331017 573.44879 747.55525 -515.82603 0 Loop time of 0.0604591 on 1 procs for 1 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.826030898 -515.826030898 -515.826030898 Force two-norm initial, final = 0.849104 0.849104 Force max component initial, final = 0.590354 0.590354 Final line search alpha, max atom move = 1.61543e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056768 | 0.056768 | 0.056768 | 0.0 | 93.90 Neigh | 0.00123 | 0.00123 | 0.00123 | 0.0 | 2.03 Comm | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.04 Other | | 0.001781 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100 -515.81991 -515.81991 482.10578 32.862012 601.37771 812.07763 -515.81991 0 104 -515.81994 -515.81994 305.86404 -69.551725 410.34006 576.8038 -515.81994 0 Loop time of 0.0315132 on 1 procs for 4 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.819910362 -515.819937598 -515.819937598 Force two-norm initial, final = 0.902222 0.70092 Force max component initial, final = 0.641308 0.455528 Final line search alpha, max atom move = 2.09356e-08 9.53674e-09 Iterations, force evaluations = 4 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023745 | 0.023745 | 0.023745 | 0.0 | 75.35 Neigh | 0.0040751 | 0.0040751 | 0.0040751 | 0.0 | 12.93 Comm | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.00253 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104 -515.81417 -515.81417 330.23662 -85.497044 436.14576 640.06116 -515.81417 0 120 -515.82293 -515.82293 170.14712 155.27132 211.89122 143.27882 -515.82293 0 Loop time of 0.0462301 on 1 procs for 16 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 = -515.814167934 -515.822931469 -515.822931469 Force two-norm initial, final = 0.751573 0.292714 Force max component initial, final = 0.505515 0.167369 Final line search alpha, max atom move = 9.74641e-08 1.63125e-08 Iterations, force evaluations = 16 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035508 | 0.035508 | 0.035508 | 0.0 | 76.81 Neigh | 0.0049152 | 0.0049152 | 0.0049152 | 0.0 | 10.63 Comm | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.10 Other | | 0.004175 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120 -515.81781 -515.81781 193.46496 141.82182 234.02938 204.54367 -515.81781 0 121 -515.81781 -515.81781 193.46496 141.82182 234.02938 204.54367 -515.81781 0 Loop time of 0.0190241 on 1 procs for 1 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 = -515.817813164 -515.817813164 -515.817813164 Force two-norm initial, final = 0.324322 0.324322 Force max component initial, final = 0.184856 0.184856 Final line search alpha, max atom move = 1.0318e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015411 | 0.015411 | 0.015411 | 0.0 | 81.01 Neigh | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 6.62 Comm | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 3.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001675 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121 -515.81304 -515.81304 215.45787 129.06269 253.56102 263.74989 -515.81304 0 122 -515.81304 -515.81304 215.45787 129.06269 253.56102 263.74989 -515.81304 0 Loop time of 0.0213082 on 1 procs for 1 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 = -515.813036638 -515.813036638 -515.813036638 Force two-norm initial, final = 0.358926 0.358926 Force max component initial, final = 0.208332 0.208332 Final line search alpha, max atom move = 9.15533e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017352 | 0.017352 | 0.017352 | 0.0 | 81.44 Neigh | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 5.57 Comm | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.002047 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122 -515.80861 -515.80861 236.58829 117.92299 270.79527 321.04661 -515.80861 0 123 -515.80861 -515.80861 236.58829 117.92299 270.79527 321.04661 -515.80861 0 Loop time of 0.018507 on 1 procs for 1 steps with 116 atoms 108.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.808608403 -515.808608403 -515.808608403 Force two-norm initial, final = 0.395199 0.395199 Force max component initial, final = 0.25359 0.25359 Final line search alpha, max atom move = 7.52139e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015513 | 0.015513 | 0.015513 | 0.0 | 83.82 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 4.27 Comm | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.7752e-06 | 9.7752e-06 | 9.7752e-06 | 0.0 | 0.05 Other | | 0.001619 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123 -515.80454 -515.80454 255.88648 108.16626 285.52406 373.96913 -515.80454 0 124 -515.80454 -515.80454 255.88648 108.16626 285.52406 373.96913 -515.80454 0 Loop time of 0.018894 on 1 procs for 1 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.804535248 -515.804535248 -515.804535248 Force two-norm initial, final = 0.430416 0.430416 Force max component initial, final = 0.295393 0.295393 Final line search alpha, max atom move = 6.45699e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01578 | 0.01578 | 0.01578 | 0.0 | 83.52 Neigh | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 4.21 Comm | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.08 Other | | 0.001714 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124 -515.80082 -515.80082 274.38526 99.956937 298.01479 425.18406 -515.80082 0 125 -515.80082 -515.80082 274.38526 99.956937 298.01479 425.18406 -515.80082 0 Loop time of 0.0172439 on 1 procs for 1 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 = -515.800824366 -515.800824366 -515.800824366 Force two-norm initial, final = 0.46532 0.46532 Force max component initial, final = 0.335847 0.335847 Final line search alpha, max atom move = 5.67923e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01438 | 0.01438 | 0.01438 | 0.0 | 83.39 Neigh | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 4.72 Comm | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001449 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125 -515.79748 -515.79748 291.62381 93.309319 308.06636 473.49574 -515.79748 0 126 -515.79748 -515.79748 291.62381 93.309319 308.06636 473.49574 -515.79748 0 Loop time of 0.0241082 on 1 procs for 1 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 = -515.797479554 -515.797479554 -515.797479554 Force two-norm initial, final = 0.498631 0.498631 Force max component initial, final = 0.374007 0.374007 Final line search alpha, max atom move = 2.54988e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020077 | 0.020077 | 0.020077 | 0.0 | 83.28 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 3.46 Comm | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.11 Other | | 0.002373 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126 -515.79451 -515.79451 307.1744 88.461349 315.32745 517.73439 -515.79451 0 127 -515.79451 -515.79451 307.1744 88.461349 315.32745 517.73439 -515.79451 0 Loop time of 0.0186491 on 1 procs for 1 steps with 116 atoms 107.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.794505411 -515.794505411 -515.794505411 Force two-norm initial, final = 0.529157 0.529157 Force max component initial, final = 0.408951 0.408951 Final line search alpha, max atom move = 2.332e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015149 | 0.015149 | 0.015149 | 0.0 | 81.23 Neigh | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 6.89 Comm | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.10 Other | | 0.001592 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127 -515.79191 -515.79191 322.21326 85.572736 320.67725 560.38978 -515.79191 0 128 -515.79191 -515.79191 322.21326 85.572736 320.67725 560.38978 -515.79191 0 Loop time of 0.0238991 on 1 procs for 1 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 = -515.791907856 -515.791907856 -515.791907856 Force two-norm initial, final = 0.558555 0.558555 Force max component initial, final = 0.442644 0.442644 Final line search alpha, max atom move = 2.1545e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019915 | 0.019915 | 0.019915 | 0.0 | 83.33 Neigh | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 3.39 Comm | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.08 Other | | 0.002357 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128 -515.78969 -515.78969 335.63103 84.481284 323.26433 599.14748 -515.78969 0 129 -515.78969 -515.78969 335.63103 84.481284 323.26433 599.14748 -515.78969 0 Loop time of 0.0256202 on 1 procs for 1 steps with 116 atoms 109.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.789688199 -515.789688199 -515.789688199 Force two-norm initial, final = 0.58487 0.58487 Force max component initial, final = 0.473258 0.473258 Final line search alpha, max atom move = 2.01513e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021413 | 0.021413 | 0.021413 | 0.0 | 83.58 Neigh | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 3.51 Comm | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.13 Other | | 0.002487 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129 -515.78785 -515.78785 347.4119 84.686641 323.31362 634.23544 -515.78785 0 130 -515.78785 -515.78785 347.4119 84.686641 323.31362 634.23544 -515.78785 0 Loop time of 0.0240221 on 1 procs for 1 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 = -515.787851368 -515.787851368 -515.787851368 Force two-norm initial, final = 0.60814 0.60814 Force max component initial, final = 0.500973 0.500973 Final line search alpha, max atom move = 1.90364e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019736 | 0.019736 | 0.019736 | 0.0 | 82.16 Neigh | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 5.08 Comm | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.09 Other | | 0.002262 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130 -515.7864 -515.7864 358.15985 86.775166 320.6392 667.06518 -515.7864 0 131 -515.7864 -515.7864 358.15985 86.775166 320.6392 667.06518 -515.7864 0 Loop time of 0.023844 on 1 procs for 1 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 = -515.786397852 -515.786397852 -515.786397852 Force two-norm initial, final = 0.629296 0.629296 Force max component initial, final = 0.526905 0.526905 Final line search alpha, max atom move = 1.80996e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019781 | 0.019781 | 0.019781 | 0.0 | 82.96 Neigh | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 4.28 Comm | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.12 Other | | 0.002236 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131 -515.78533 -515.78533 367.38036 90.677688 315.88527 695.57813 -515.78533 0 132 -515.78533 -515.78533 367.38036 90.677688 315.88527 695.57813 -515.78533 0 Loop time of 0.0197611 on 1 procs for 1 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 = -515.785329432 -515.785329432 -515.785329432 Force two-norm initial, final = 0.647133 0.647133 Force max component initial, final = 0.549427 0.549427 Final line search alpha, max atom move = 1.73576e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016093 | 0.016093 | 0.016093 | 0.0 | 81.44 Neigh | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 6.21 Comm | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001715 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132 -515.78465 -515.78465 375.48875 96.611053 308.45354 721.40165 -515.78465 0 133 -515.78465 -515.78465 375.48875 96.611053 308.45354 721.40165 -515.78465 0 Loop time of 0.019377 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.784647748 -515.784647748 -515.784647748 Force two-norm initial, final = 0.662607 0.662607 Force max component initial, final = 0.569824 0.569824 Final line search alpha, max atom move = 1.67363e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016186 | 0.016186 | 0.016186 | 0.0 | 83.53 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 4.21 Comm | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001757 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133 -515.78435 -515.78435 382.38673 104.09066 298.57978 744.48974 -515.78435 0 134 -515.78435 -515.78435 382.38673 104.09066 298.57978 744.48974 -515.78435 0 Loop time of 0.0204241 on 1 procs for 1 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.784351383 -515.784351383 -515.784351383 Force two-norm initial, final = 0.675762 0.675762 Force max component initial, final = 0.588061 0.588061 Final line search alpha, max atom move = 1.62173e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016668 | 0.016668 | 0.016668 | 0.0 | 81.61 Neigh | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 5.87 Comm | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001876 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134 -515.78444 -515.78444 388.04971 113.17195 286.45143 764.52576 -515.78444 0 161 -515.78444 -515.78444 381.6399 108.76678 280.83347 755.31945 -515.78444 0 Loop time of 0.0983779 on 1 procs for 27 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.784441176 -515.784443021 -515.784443021 Force two-norm initial, final = 0.686508 0.678207 Force max component initial, final = 0.603887 0.596616 Final line search alpha, max atom move = 1.59847e-08 9.53674e-09 Iterations, force evaluations = 27 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059839 | 0.059839 | 0.059839 | 0.0 | 60.83 Neigh | 0.02726 | 0.02726 | 0.02726 | 0.0 | 27.71 Comm | 0.0040989 | 0.0040989 | 0.0040989 | 0.0 | 4.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.07 Other | | 0.007109 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161 -515.78492 -515.78492 385.68808 119.34781 266.12272 771.59371 -515.78492 0 162 -515.78492 -515.78492 385.68808 119.34781 266.12272 771.59371 -515.78492 0 Loop time of 0.0214472 on 1 procs for 1 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.784916706 -515.784916706 -515.784916706 Force two-norm initial, final = 0.686012 0.686012 Force max component initial, final = 0.609473 0.609473 Final line search alpha, max atom move = 1.56475e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018035 | 0.018035 | 0.018035 | 0.0 | 84.09 Neigh | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 3.93 Comm | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.13 Other | | 0.001897 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162 -515.78577 -515.78577 389.01959 131.77268 249.24249 786.04361 -515.78577 0 163 -515.78577 -515.78577 389.01959 131.77268 249.24249 786.04361 -515.78577 0 Loop time of 0.0189052 on 1 procs for 1 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 = -515.785772085 -515.785772085 -515.785772085 Force two-norm initial, final = 0.692534 0.692534 Force max component initial, final = 0.620886 0.620886 Final line search alpha, max atom move = 1.53599e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015981 | 0.015981 | 0.015981 | 0.0 | 84.53 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 4.22 Comm | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.12 Other | | 0.001541 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163 -515.78701 -515.78701 390.04334 144.76772 229.5613 795.801 -515.78701 0 164 -515.78701 -515.78701 390.04334 144.76772 229.5613 795.801 -515.78701 0 Loop time of 0.0225708 on 1 procs for 1 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 = -515.787007503 -515.787007503 -515.787007503 Force two-norm initial, final = 0.695522 0.695522 Force max component initial, final = 0.628594 0.628594 Final line search alpha, max atom move = 1.51716e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018556 | 0.018556 | 0.018556 | 0.0 | 82.21 Neigh | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 5.57 Comm | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.10 Other | | 0.002039 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164 -515.78862 -515.78862 390.45426 159.55378 207.90902 803.89997 -515.78862 0 165 -515.78862 -515.78862 390.45426 159.55378 207.90902 803.89997 -515.78862 0 Loop time of 0.0428278 on 1 procs for 1 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.788619254 -515.788619254 -515.788619254 Force two-norm initial, final = 0.697694 0.697694 Force max component initial, final = 0.634991 0.634991 Final line search alpha, max atom move = 1.50187e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03083 | 0.03083 | 0.03083 | 0.0 | 71.99 Neigh | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 1.94 Comm | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.08 Other | | 0.01042 | | | 24.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165 -515.7906 -515.7906 388.75352 174.79275 183.57982 807.888 -515.7906 0 166 -515.7906 -515.7906 388.75352 174.79275 183.57982 807.888 -515.7906 0 Loop time of 0.0416069 on 1 procs for 1 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.790604272 -515.790604272 -515.790604272 Force two-norm initial, final = 0.697077 0.697077 Force max component initial, final = 0.638141 0.638141 Final line search alpha, max atom move = 1.49446e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028649 | 0.028649 | 0.028649 | 0.0 | 68.86 Neigh | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 2.98 Comm | 0.0097525 | 0.0097525 | 0.0097525 | 0.0 | 23.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.06 Other | | 0.00194 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166 -515.79296 -515.79296 385.8044 191.27409 157.07193 809.06719 -515.79296 0 167 -515.79296 -515.79296 385.8044 191.27409 157.07193 809.06719 -515.79296 0 Loop time of 0.0204182 on 1 procs for 1 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 = -515.792956603 -515.792956603 -515.792956603 Force two-norm initial, final = 0.695031 0.695031 Force max component initial, final = 0.639072 0.639072 Final line search alpha, max atom move = 1.49228e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017227 | 0.017227 | 0.017227 | 0.0 | 84.37 Neigh | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 4.09 Comm | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.09 Other | | 0.001716 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167 -515.79565 -515.79565 380.84198 208.27582 127.64476 806.60536 -515.79565 0 168 -515.79565 -515.79565 380.84198 208.27582 127.64476 806.60536 -515.79565 0 Loop time of 0.0237689 on 1 procs for 1 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.79565312 -515.79565312 -515.79565312 Force two-norm initial, final = 0.690897 0.690897 Force max component initial, final = 0.637128 0.637128 Final line search alpha, max atom move = 1.49683e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01999 | 0.01999 | 0.01999 | 0.0 | 84.10 Neigh | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 3.37 Comm | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.12 Other | | 0.002211 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168 -515.79873 -515.79873 373.79314 225.56761 95.583063 800.22876 -515.79873 0 169 -515.79873 -515.79873 373.79314 225.56761 95.583063 800.22876 -515.79873 0 Loop time of 0.0177679 on 1 procs for 1 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 = -515.798725002 -515.798725002 -515.798725002 Force two-norm initial, final = 0.684795 0.684795 Force max component initial, final = 0.632091 0.632091 Final line search alpha, max atom move = 1.50876e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014856 | 0.014856 | 0.014856 | 0.0 | 83.61 Neigh | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 5.22 Comm | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.001411 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169 -515.80215 -515.80215 364.87162 243.48779 61.67191 789.45515 -515.80215 0 170 -515.80215 -515.80215 364.87162 243.48779 61.67191 789.45515 -515.80215 0 Loop time of 0.0244009 on 1 procs for 1 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 = -515.802146105 -515.802146105 -515.802146105 Force two-norm initial, final = 0.676829 0.676829 Force max component initial, final = 0.623581 0.623581 Final line search alpha, max atom move = 1.52935e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020551 | 0.020551 | 0.020551 | 0.0 | 84.22 Neigh | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 3.54 Comm | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.12 Other | | 0.002206 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170 -515.80591 -515.80591 354.16059 261.64279 24.993607 775.84538 -515.80591 0 171 -515.80591 -515.80591 354.16059 261.64279 24.993607 775.84538 -515.80591 0 Loop time of 0.022336 on 1 procs for 1 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.805909073 -515.805909073 -515.805909073 Force two-norm initial, final = 0.668352 0.668352 Force max component initial, final = 0.612831 0.612831 Final line search alpha, max atom move = 1.55618e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018284 | 0.018284 | 0.018284 | 0.0 | 81.86 Neigh | 0.00125 | 0.00125 | 0.00125 | 0.0 | 5.60 Comm | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.002023 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171 -515.81 -515.81 342.41222 279.84063 -13.642471 761.03849 -515.81 0 172 -515.81 -515.81 342.41222 279.84063 -13.642471 761.03849 -515.81 0 Loop time of 0.017257 on 1 procs for 1 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.810003849 -515.810003849 -515.810003849 Force two-norm initial, final = 0.660958 0.660958 Force max component initial, final = 0.601135 0.601135 Final line search alpha, max atom move = 1.58646e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014416 | 0.014416 | 0.014416 | 0.0 | 83.53 Neigh | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 5.14 Comm | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.09 Other | | 0.001404 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172 -515.81442 -515.81442 329.14493 298.17628 -54.049995 743.30851 -515.81442 0 173 -515.81442 -515.81442 329.14493 298.17628 -54.049995 743.30851 -515.81442 0 Loop time of 0.0244088 on 1 procs for 1 steps with 116 atoms 114.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.814422779 -515.814422779 -515.814422779 Force two-norm initial, final = 0.653781 0.653781 Force max component initial, final = 0.58713 0.58713 Final line search alpha, max atom move = 1.6243e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020382 | 0.020382 | 0.020382 | 0.0 | 83.50 Neigh | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 3.42 Comm | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0518e-05 | 3.0518e-05 | 3.0518e-05 | 0.0 | 0.13 Other | | 0.002382 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173 -515.81916 -515.81916 313.77019 316.31987 -96.964723 721.95542 -515.81916 0 174 -515.81916 -515.81916 313.77019 316.31987 -96.964723 721.95542 -515.81916 0 Loop time of 0.0242591 on 1 procs for 1 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 = -515.819156027 -515.819156027 -515.819156027 Force two-norm initial, final = 0.646692 0.646692 Force max component initial, final = 0.570264 0.570264 Final line search alpha, max atom move = 1.67234e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020149 | 0.020149 | 0.020149 | 0.0 | 83.06 Neigh | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 3.85 Comm | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.12 Other | | 0.002379 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174 -515.82419 -515.82419 296.29935 334.66967 -142.34935 696.57771 -515.82419 0 175 -515.82419 -515.82419 296.29935 334.66967 -142.34935 696.57771 -515.82419 0 Loop time of 0.0251889 on 1 procs for 1 steps with 116 atoms 111.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.824190064 -515.824190064 -515.824190064 Force two-norm initial, final = 0.640155 0.640155 Force max component initial, final = 0.550218 0.550218 Final line search alpha, max atom move = 1.73327e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020724 | 0.020724 | 0.020724 | 0.0 | 82.27 Neigh | 0.001224 | 0.001224 | 0.001224 | 0.0 | 4.86 Comm | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.09 Other | | 0.002374 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175 -515.82951 -515.82951 277.87143 352.79717 -189.48624 670.30335 -515.82951 0 176 -515.82951 -515.82951 277.87143 352.79717 -189.48624 670.30335 -515.82951 0 Loop time of 0.023037 on 1 procs for 1 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.829513063 -515.829513063 -515.829513063 Force two-norm initial, final = 0.636678 0.636678 Force max component initial, final = 0.529465 0.529465 Final line search alpha, max atom move = 1.80121e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0188 | 0.0188 | 0.0188 | 0.0 | 81.61 Neigh | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 5.93 Comm | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.002112 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176 -515.83511 -515.83511 258.11581 371.77507 -238.69372 641.26608 -515.83511 0 177 -515.83511 -515.83511 258.11581 371.77507 -238.69372 641.26608 -515.83511 0 Loop time of 0.021678 on 1 procs for 1 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 = -515.835111589 -515.835111589 -515.835111589 Force two-norm initial, final = 0.635928 0.635928 Force max component initial, final = 0.506528 0.506528 Final line search alpha, max atom move = 1.88277e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01815 | 0.01815 | 0.01815 | 0.0 | 83.73 Neigh | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 3.97 Comm | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001985 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177 -515.84097 -515.84097 235.66676 390.32179 -290.89118 607.56966 -515.84097 0 183 -515.84336 -515.84336 508.78761 -95.961292 619.5485 1002.7756 -515.84336 0 Loop time of 0.0359251 on 1 procs for 6 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 = -515.840968382 -515.843363869 -515.843363869 Force two-norm initial, final = 0.637235 0.953721 Force max component initial, final = 0.479912 0.792031 Final line search alpha, max atom move = 1.20688e-08 9.5589e-09 Iterations, force evaluations = 6 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02808 | 0.02808 | 0.02808 | 0.0 | 78.16 Neigh | 0.0033047 | 0.0033047 | 0.0033047 | 0.0 | 9.20 Comm | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.08 Other | | 0.003295 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183 -515.84966 -515.84966 486.41021 -75.140356 566.00278 968.3682 -515.84966 0 184 -515.84966 -515.84966 486.41021 -75.140356 566.00278 968.3682 -515.84966 0 Loop time of 0.024379 on 1 procs for 1 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 = -515.849659808 -515.849659808 -515.849659808 Force two-norm initial, final = 0.905273 0.905273 Force max component initial, final = 0.764784 0.764784 Final line search alpha, max atom move = 1.24699e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020429 | 0.020429 | 0.020429 | 0.0 | 83.80 Neigh | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 3.38 Comm | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.08 Other | | 0.00231 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184 -515.85618 -515.85618 461.64493 -53.542341 509.43412 929.04301 -515.85618 0 185 -515.85618 -515.85618 461.64493 -53.542341 509.43412 929.04301 -515.85618 0 Loop time of 0.024282 on 1 procs for 1 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.856181056 -515.856181056 -515.856181056 Force two-norm initial, final = 0.853326 0.853326 Force max component initial, final = 0.733726 0.733726 Final line search alpha, max atom move = 1.29977e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019897 | 0.019897 | 0.019897 | 0.0 | 81.94 Neigh | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 5.47 Comm | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002263 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185 -515.8629 -515.8629 436.37992 -31.080742 451.32121 888.89929 -515.8629 0 186 -515.8629 -515.8629 436.37992 -31.080742 451.32121 888.89929 -515.8629 0 Loop time of 0.0177529 on 1 procs for 1 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 = -515.862903046 -515.862903046 -515.862903046 Force two-norm initial, final = 0.801473 0.801473 Force max component initial, final = 0.702022 0.702022 Final line search alpha, max atom move = 1.35847e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014948 | 0.014948 | 0.014948 | 0.0 | 84.20 Neigh | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 4.75 Comm | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.00139 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186 -515.8698 -515.8698 411.37742 -6.6556729 392.42026 848.36767 -515.8698 0 188 -515.86981 -515.86981 338.48081 -48.258292 322.76565 740.93508 -515.86981 0 Loop time of 0.0269599 on 1 procs for 2 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 = -515.869804069 -515.869807095 -515.869807095 Force two-norm initial, final = 0.750635 0.653686 Force max component initial, final = 0.670012 0.585173 Final line search alpha, max atom move = 1.62973e-08 9.53674e-09 Iterations, force evaluations = 2 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021432 | 0.021432 | 0.021432 | 0.0 | 79.49 Neigh | 0.0020986 | 0.0020986 | 0.0020986 | 0.0 | 7.78 Comm | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.12 Other | | 0.0025 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188 -515.87686 -515.87686 312.79916 -22.465909 262.29467 698.56872 -515.87686 0 189 -515.87686 -515.87686 312.79916 -22.465909 262.29467 698.56872 -515.87686 0 Loop time of 0.023993 on 1 procs for 1 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 = -515.876858245 -515.876858245 -515.876858245 Force two-norm initial, final = 0.602902 0.602902 Force max component initial, final = 0.551728 0.551728 Final line search alpha, max atom move = 1.72852e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020113 | 0.020113 | 0.020113 | 0.0 | 83.83 Neigh | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 3.43 Comm | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.11 Other | | 0.002261 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189 -515.88403 -515.88403 287.71383 6.0553823 200.11735 656.96877 -515.88403 0 190 -515.88403 -515.88403 287.71383 6.0553823 200.11735 656.96877 -515.88403 0 Loop time of 0.0187321 on 1 procs for 1 steps with 116 atoms 106.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.88403255 -515.88403255 -515.88403255 Force two-norm initial, final = 0.555332 0.555332 Force max component initial, final = 0.518873 0.518873 Final line search alpha, max atom move = 3.67595e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015305 | 0.015305 | 0.015305 | 0.0 | 81.71 Neigh | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 6.93 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.11 Other | | 0.001534 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190 -515.8913 -515.8913 261.12872 36.8939 135.47046 611.02182 -515.8913 0 191 -515.8913 -515.8913 261.12872 36.8939 135.47046 611.02182 -515.8913 0 Loop time of 0.020972 on 1 procs for 1 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 = -515.891297733 -515.891297733 -515.891297733 Force two-norm initial, final = 0.508411 0.508411 Force max component initial, final = 0.482584 0.482584 Final line search alpha, max atom move = 3.95237e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017671 | 0.017671 | 0.017671 | 0.0 | 84.26 Neigh | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 3.88 Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.09 Other | | 0.001828 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191 -515.89862 -515.89862 235.14303 69.685857 69.781074 565.96217 -515.89862 0 192 -515.89862 -515.89862 235.14303 69.685857 69.781074 565.96217 -515.89862 0 Loop time of 0.0198481 on 1 procs for 1 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.898619539 -515.898619539 -515.898619539 Force two-norm initial, final = 0.468193 0.468193 Force max component initial, final = 0.446996 0.446996 Final line search alpha, max atom move = 4.26704e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016221 | 0.016221 | 0.016221 | 0.0 | 81.73 Neigh | 0.001255 | 0.001255 | 0.001255 | 0.0 | 6.32 Comm | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.00171 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192 -515.90596 -515.90596 211.35208 107.06013 4.0117423 522.98437 -515.90596 0 193 -515.90596 -515.90596 211.35208 107.06013 4.0117423 522.98437 -515.90596 0 Loop time of 0.0229189 on 1 procs for 1 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 = -515.905963206 -515.905963206 -515.905963206 Force two-norm initial, final = 0.438111 0.438111 Force max component initial, final = 0.413052 0.413052 Final line search alpha, max atom move = 4.61769e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01932 | 0.01932 | 0.01932 | 0.0 | 84.30 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 3.44 Comm | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.12 Other | | 0.002085 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193 -515.91329 -515.91329 186.86313 147.52732 -64.058739 477.12081 -515.91329 0 194 -515.91329 -515.91329 186.86313 147.52732 -64.058739 477.12081 -515.91329 0 Loop time of 0.0246069 on 1 procs for 1 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 = -515.913290342 -515.913290342 -515.913290342 Force two-norm initial, final = 0.417113 0.417113 Force max component initial, final = 0.376829 0.376829 Final line search alpha, max atom move = 5.06157e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013935 | 0.013935 | 0.013935 | 0.0 | 56.63 Neigh | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 3.42 Comm | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.05 Other | | 0.009312 | | | 37.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194 -515.92056 -515.92056 164.68578 192.1214 -132.2255 434.16144 -515.92056 0 195 -515.92056 -515.92056 164.68578 192.1214 -132.2255 434.16144 -515.92056 0 Loop time of 0.041409 on 1 procs for 1 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 = -515.920557493 -515.920557493 -515.920557493 Force two-norm initial, final = 0.411948 0.411948 Force max component initial, final = 0.3429 0.3429 Final line search alpha, max atom move = 5.5624e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02775 | 0.02775 | 0.02775 | 0.0 | 67.01 Neigh | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 2.24 Comm | 0.011045 | 0.011045 | 0.011045 | 0.0 | 26.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.05 Other | | 0.001665 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195 -515.92773 -515.92773 143.44816 240.81617 -202.02232 391.55063 -515.92773 0 196 -515.92773 -515.92773 143.44816 240.81617 -202.02232 391.55063 -515.92773 0 Loop time of 0.0402989 on 1 procs for 1 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 = -515.92772593 -515.92772593 -515.92772593 Force two-norm initial, final = 0.422434 0.422434 Force max component initial, final = 0.309246 0.309246 Final line search alpha, max atom move = 6.16774e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036883 | 0.036883 | 0.036883 | 0.0 | 91.52 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 2.77 Comm | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.05 Other | | 0.001655 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196 -515.93475 -515.93475 123.19178 292.91692 -273.1141 349.77251 -515.93475 0 199 -515.93486 -515.93486 35.636378 13.841969 134.51362 -41.446455 -515.93486 0 Loop time of 0.0281751 on 1 procs for 3 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 = -515.934748979 -515.934860291 -515.934860291 Force two-norm initial, final = 0.44845 0.190151 Force max component initial, final = 0.27625 0.106268 Final line search alpha, max atom move = 2.00495e-07 2.13061e-08 Iterations, force evaluations = 3 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023499 | 0.023499 | 0.023499 | 0.0 | 83.40 Neigh | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 4.20 Comm | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 3.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.12 Other | | 0.002601 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199 -515.94171 -515.94171 17.927351 70.830498 63.88851 -80.936954 -515.94171 0 200 -515.94171 -515.94171 17.927351 70.830498 63.88851 -80.936954 -515.94171 0 Loop time of 0.021343 on 1 procs for 1 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 = -515.941708065 -515.941708065 -515.941708065 Force two-norm initial, final = 0.193043 0.193043 Force max component initial, final = 0.0639274 0.0639274 Final line search alpha, max atom move = 2.98362e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017738 | 0.017738 | 0.017738 | 0.0 | 83.11 Neigh | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 4.74 Comm | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.24 Other | | 0.001857 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200 -515.94832 -515.94832 0.68826339 131.14127 -8.590791 -120.48568 -515.94832 0 204 -515.94934 -515.94934 57.017966 -369.67824 731.6716 -190.93946 -515.94934 0 Loop time of 0.021194 on 1 procs for 4 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 = -515.948319535 -515.949335385 -515.949335385 Force two-norm initial, final = 0.227275 0.671066 Force max component initial, final = 0.103581 0.578073 Final line search alpha, max atom move = 1.64975e-08 9.53674e-09 Iterations, force evaluations = 4 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017986 | 0.017986 | 0.017986 | 0.0 | 84.86 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 3.76 Comm | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001759 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204 -515.9558 -515.9558 41.533971 -303.32881 657.46582 -229.53509 -515.9558 0 205 -515.9558 -515.9558 41.533971 -303.32881 657.46582 -229.53509 -515.9558 0 Loop time of 0.0228789 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.955801757 -515.955801757 -515.955801757 Force two-norm initial, final = 0.6075 0.6075 Force max component initial, final = 0.51927 0.51927 Final line search alpha, max atom move = 1.83657e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019994 | 0.019994 | 0.019994 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.13 Other | | 0.00219 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205 -515.96193 -515.96193 29.126419 -232.71351 583.22237 -263.12961 -515.96193 0 206 -515.96193 -515.96193 29.126419 -232.71351 583.22237 -263.12961 -515.96193 0 Loop time of 0.0227151 on 1 procs for 1 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.961930937 -515.961930937 -515.961930937 Force two-norm initial, final = 0.547334 0.547334 Force max component initial, final = 0.460632 0.460632 Final line search alpha, max atom move = 4.14072e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019811 | 0.019811 | 0.019811 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.00221 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206 -515.96768 -515.96768 16.83594 -159.89516 507.20403 -296.80105 -515.96768 0 207 -515.96768 -515.96768 16.83594 -159.89516 507.20403 -296.80105 -515.96768 0 Loop time of 0.0244169 on 1 procs for 1 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 = -515.967675892 -515.967675892 -515.967675892 Force two-norm initial, final = 0.493361 0.493361 Force max component initial, final = 0.400592 0.400592 Final line search alpha, max atom move = 4.76132e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021215 | 0.021215 | 0.021215 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.002448 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207 -515.97299 -515.97299 7.21784 -83.846129 431.69809 -326.19844 -515.97299 0 208 -515.97299 -515.97299 7.21784 -83.846129 431.69809 -326.19844 -515.97299 0 Loop time of 0.0189672 on 1 procs for 1 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.972989248 -515.972989248 -515.972989248 Force two-norm initial, final = 0.448094 0.448094 Force max component initial, final = 0.340957 0.340957 Final line search alpha, max atom move = 5.5941e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016683 | 0.016683 | 0.016683 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.13 Other | | 0.001725 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208 -515.97782 -515.97782 -1.3676057 -5.5011506 355.68479 -354.28645 -515.97782 0 209 -515.97782 -515.97782 -1.3676057 -5.5011506 355.68479 -354.28645 -515.97782 0 Loop time of 0.026144 on 1 procs for 1 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 = -515.977824568 -515.977824568 -515.977824568 Force two-norm initial, final = 0.415801 0.415801 Force max component initial, final = 0.280922 0.280922 Final line search alpha, max atom move = 6.78961e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021584 | 0.021584 | 0.021584 | 0.0 | 82.56 Neigh | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 4.69 Comm | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.13 Other | | 0.00248 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209 -515.98214 -515.98214 -7.6583298 74.211663 279.59637 -376.78302 -515.98214 0 210 -515.98214 -515.98214 -7.6583298 74.211663 279.59637 -376.78302 -515.98214 0 Loop time of 0.017056 on 1 procs for 1 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 = -515.982136573 -515.982136573 -515.982136573 Force two-norm initial, final = 0.397711 0.397711 Force max component initial, final = 0.297585 0.297585 Final line search alpha, max atom move = 6.40942e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014397 | 0.014397 | 0.014397 | 0.0 | 84.41 Neigh | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 4.57 Comm | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.11 Other | | 0.001339 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210 -515.98588 -515.98588 -13.781455 154.71285 202.36404 -398.42126 -515.98588 0 219 -515.98689 -515.98689 32.618937 13.393304 24.390496 60.073011 -515.98689 0 Loop time of 0.0351441 on 1 procs for 9 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.985881748 -515.986885925 -515.986885925 Force two-norm initial, final = 0.398356 0.0960673 Force max component initial, final = 0.314675 0.0474531 Final line search alpha, max atom move = 8.03887e-07 3.8147e-08 Iterations, force evaluations = 9 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025789 | 0.025789 | 0.025789 | 0.0 | 73.38 Neigh | 0.0052361 | 0.0052361 | 0.0052361 | 0.0 | 14.90 Comm | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.002806 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219 -515.99009 -515.99009 28.724373 98.061787 -54.963788 43.075119 -515.99009 0 220 -515.99009 -515.99009 28.724373 98.061787 -54.963788 43.075119 -515.99009 0 Loop time of 0.0227709 on 1 procs for 1 steps with 116 atoms 105.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.990090462 -515.990090462 -515.990090462 Force two-norm initial, final = 0.123061 0.123061 Force max component initial, final = 0.0774454 0.0774454 Final line search alpha, max atom move = 4.92566e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019933 | 0.019933 | 0.019933 | 0.0 | 87.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.002165 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220 -515.99263 -515.99263 25.408284 182.78198 -135.28051 28.723375 -515.99263 0 225 -515.99318 -515.99318 21.955885 43.655044 -70.373414 92.586027 -515.99318 0 Loop time of 0.0264912 on 1 procs for 5 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.992630541 -515.993182484 -515.993182484 Force two-norm initial, final = 0.196541 0.13369 Force max component initial, final = 0.144354 0.073123 Final line search alpha, max atom move = 5.57119e-07 4.07382e-08 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022398 | 0.022398 | 0.022398 | 0.0 | 84.55 Neigh | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 3.28 Comm | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.10 Other | | 0.00241 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225 -515.99502 -515.99502 20.39851 127.06688 -149.08913 83.217775 -515.99502 0 226 -515.99502 -515.99502 20.39851 127.06688 -149.08913 83.217775 -515.99502 0 Loop time of 0.018713 on 1 procs for 1 steps with 116 atoms 106.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.995016429 -515.995016429 -515.995016429 Force two-norm initial, final = 0.192325 0.192325 Force max component initial, final = 0.117744 0.117744 Final line search alpha, max atom move = 3.23983e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016455 | 0.016455 | 0.016455 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.06 Other | | 0.001657 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226 -515.99612 -515.99612 18.911047 208.93853 -228.89622 76.690828 -515.99612 0 227 -515.99612 -515.99612 18.911047 208.93853 -228.89622 76.690828 -515.99612 0 Loop time of 0.0250859 on 1 procs for 1 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 = -515.996119752 -515.996119752 -515.996119752 Force two-norm initial, final = 0.269525 0.269525 Force max component initial, final = 0.180772 0.180772 Final line search alpha, max atom move = 1.05511e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021839 | 0.021839 | 0.021839 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 0.10 Other | | 0.002461 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227 -515.99644 -515.99644 18.823668 290.0909 -308.55776 74.937871 -515.99644 0 228 -515.99644 -515.99644 18.823668 290.0909 -308.55776 74.937871 -515.99644 0 Loop time of 0.016417 on 1 procs for 1 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 = -515.996437547 -515.996437547 -515.996437547 Force two-norm initial, final = 0.352915 0.352915 Force max component initial, final = 0.243685 0.243685 Final line search alpha, max atom move = 7.82711e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014587 | 0.014587 | 0.014587 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.11 Other | | 0.001354 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228 -515.99608 -515.99608 19.572762 203.91302 -222.99879 77.804056 -515.99608 0 229 -515.99608 -515.99608 19.572762 203.91302 -222.99879 77.804056 -515.99608 0 Loop time of 0.0223439 on 1 procs for 1 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.996075186 -515.996075186 -515.996075186 Force two-norm initial, final = 0.264644 0.264644 Force max component initial, final = 0.176114 0.176114 Final line search alpha, max atom move = 1.08302e-07 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01944 | 0.01944 | 0.01944 | 0.0 | 87.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.09 Other | | 0.002167 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229 -515.99481 -515.99481 20.566441 115.70826 -139.06608 85.057148 -515.99481 0 230 -515.99481 -515.99481 20.566441 115.70826 -139.06608 85.057148 -515.99481 0 Loop time of 0.0195291 on 1 procs for 1 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.994812162 -515.994812162 -515.994812162 Force two-norm initial, final = 0.185846 0.185846 Force max component initial, final = 0.109828 0.109828 Final line search alpha, max atom move = 3.47333e-07 3.8147e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017197 | 0.017197 | 0.017197 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.09 Other | | 0.001728 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230 -515.99273 -515.99273 23.727457 26.966276 -54.752913 98.969009 -515.99273 0 231 -515.99273 -515.99273 23.727457 26.966276 -54.752913 98.969009 -515.99273 0 Loop time of 0.0251441 on 1 procs for 1 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 = -515.99272526 -515.99272526 -515.99272526 Force two-norm initial, final = 0.136514 0.136514 Force max component initial, final = 0.0781613 0.0781613 Final line search alpha, max atom move = 4.88055e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020818 | 0.020818 | 0.020818 | 0.0 | 82.79 Neigh | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 5.02 Comm | 0.000772 | 0.000772 | 0.000772 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.09 Other | | 0.002268 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231 -515.98985 -515.98985 27.906023 -63.022908 29.296642 117.44433 -515.98985 0 232 -515.98985 -515.98985 27.906023 -63.022908 29.296642 117.44433 -515.98985 0 Loop time of 0.019063 on 1 procs for 1 steps with 116 atoms 104.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.989848203 -515.989848203 -515.989848203 Force two-norm initial, final = 0.150629 0.150629 Force max component initial, final = 0.0927522 0.0927522 Final line search alpha, max atom move = 4.11278e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015596 | 0.015596 | 0.015596 | 0.0 | 81.81 Neigh | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 6.56 Comm | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.12 Other | | 0.001601 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232 -515.98622 -515.98622 33.494168 -153.73135 113.35359 140.86027 -515.98622 0 233 -515.98622 -515.98622 33.494168 -153.73135 113.35359 140.86027 -515.98622 0 Loop time of 0.0208611 on 1 procs for 1 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 = -515.986221681 -515.986221681 -515.986221681 Force two-norm initial, final = 0.217766 0.217766 Force max component initial, final = 0.12141 0.12141 Final line search alpha, max atom move = 1.571e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017589 | 0.017589 | 0.017589 | 0.0 | 84.31 Neigh | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 4.03 Comm | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 2.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.12 Other | | 0.001784 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233 -515.98189 -515.98189 40.132926 -244.05753 196.06111 168.3952 -515.98189 0 234 -515.98189 -515.98189 40.132926 -244.05753 196.06111 168.3952 -515.98189 0 Loop time of 0.025403 on 1 procs for 1 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.981885927 -515.981885927 -515.981885927 Force two-norm initial, final = 0.304406 0.304406 Force max component initial, final = 0.192746 0.192746 Final line search alpha, max atom move = 9.89568e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022195 | 0.022195 | 0.022195 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.11 Other | | 0.002452 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234 -515.97689 -515.97689 49.155545 -333.70618 279.34352 201.82929 -515.97689 0 235 -515.97689 -515.97689 49.155545 -333.70618 279.34352 201.82929 -515.97689 0 Loop time of 0.0444422 on 1 procs for 1 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 = -515.976885292 -515.976885292 -515.976885292 Force two-norm initial, final = 0.399399 0.399399 Force max component initial, final = 0.263546 0.263546 Final line search alpha, max atom move = 7.23725e-08 1.90735e-08 Iterations, force evaluations = 1 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028605 | 0.028605 | 0.028605 | 0.0 | 64.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.07 Other | | 0.0151 | | | 33.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235 -515.97127 -515.97127 59.027008 -422.20938 361.2675 238.02291 -515.97127 0 236 -515.97127 -515.97127 59.027008 -422.20938 361.2675 238.02291 -515.97127 0 Loop time of 0.0460591 on 1 procs for 1 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 = -515.971265264 -515.971265264 -515.971265264 Force two-norm initial, final = 0.496513 0.496513 Force max component initial, final = 0.333442 0.333442 Final line search alpha, max atom move = 2.86009e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038528 | 0.038528 | 0.038528 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.06 Other | | 0.006799 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236 -515.96507 -515.96507 71.679869 -508.24914 443.27097 280.01778 -515.96507 0 237 -515.96507 -515.96507 71.679869 -508.24914 443.27097 280.01778 -515.96507 0 Loop time of 0.026444 on 1 procs for 1 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.965072316 -515.965072316 -515.965072316 Force two-norm initial, final = 0.595402 0.595402 Force max component initial, final = 0.401392 0.401392 Final line search alpha, max atom move = 2.37592e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023052 | 0.023052 | 0.023052 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.13 Other | | 0.002535 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237 -515.95836 -515.95836 85.139475 -592.33841 524.02784 323.72899 -515.95836 0 238 -515.95836 -515.95836 85.139475 -592.33841 524.02784 323.72899 -515.95836 0 Loop time of 0.019372 on 1 procs for 1 steps with 116 atoms 103.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.958355139 -515.958355139 -515.958355139 Force two-norm initial, final = 0.693831 0.693831 Force max component initial, final = 0.467802 0.467802 Final line search alpha, max atom move = 2.03863e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017011 | 0.017011 | 0.017011 | 0.0 | 87.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.09 Other | | 0.001765 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238 -515.95116 -515.95116 102.06996 -673.07184 604.93738 374.34435 -515.95116 0 239 -515.95116 -515.95116 102.06996 -673.07184 604.93738 374.34435 -515.95116 0 Loop time of 0.037112 on 1 procs for 1 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.951161712 -515.951161712 -515.951161712 Force two-norm initial, final = 0.793212 0.793212 Force max component initial, final = 0.531562 0.531562 Final line search alpha, max atom move = 1.7941e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035057 | 0.035057 | 0.035057 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.04 Other | | 0.001499 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239 -515.94354 -515.94354 119.36109 -750.61368 684.38127 424.3157 -515.94354 0 240 -515.94354 -515.94354 119.36109 -750.61368 684.38127 424.3157 -515.94354 0 Loop time of 0.0582628 on 1 procs for 1 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.943543394 -515.943543394 -515.943543394 Force two-norm initial, final = 0.890226 0.890226 Force max component initial, final = 0.592801 0.592801 Final line search alpha, max atom move = 8.0438e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055363 | 0.055363 | 0.055363 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Other | | 0.002169 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240 -515.93555 -515.93555 140.23506 -824.29924 763.94863 481.05578 -515.93555 0 241 -515.93555 -515.93555 140.23506 -824.29924 763.94863 481.05578 -515.93555 0 Loop time of 0.051986 on 1 procs for 1 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.935550314 -515.935550314 -515.935550314 Force two-norm initial, final = 0.987847 0.987847 Force max component initial, final = 0.650994 0.650994 Final line search alpha, max atom move = 7.32475e-09 4.76837e-09 Iterations, force evaluations = 1 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04838 | 0.04838 | 0.04838 | 0.0 | 93.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.07 Other | | 0.00273 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241 -515.92723 -515.92723 162.47612 -893.30266 841.59762 539.13339 -515.92723 0 244 -515.92732 -515.92732 191.85407 212.75249 199.28375 163.52597 -515.92732 0 Loop time of 0.062845 on 1 procs for 3 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.92723009 -515.927324073 -515.927324073 Force two-norm initial, final = 1.0828 0.343683 Force max component initial, final = 0.70549 0.168108 Final line search alpha, max atom move = 8.3208e-08 1.3988e-08 Iterations, force evaluations = 3 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048484 | 0.048484 | 0.048484 | 0.0 | 77.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012136 | 0.012136 | 0.012136 | 0.0 | 19.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.0022 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244 -515.91879 -515.91879 214.99656 146.94314 275.46184 222.5847 -515.91879 0 245 -515.91879 -515.91879 214.99656 146.94314 275.46184 222.5847 -515.91879 0 Loop time of 0.055753 on 1 procs for 1 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.918785545 -515.918785545 -515.918785545 Force two-norm initial, final = 0.385818 0.385818 Force max component initial, final = 0.217544 0.217544 Final line search alpha, max atom move = 4.38382e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052504 | 0.052504 | 0.052504 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.04 Other | | 0.002439 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245 -515.91002 -515.91002 240.95674 86.494891 351.17137 285.20397 -515.91002 0 246 -515.91002 -515.91002 240.95674 86.494891 351.17137 285.20397 -515.91002 0 Loop time of 0.0339551 on 1 procs for 1 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 = -515.910020542 -515.910020542 -515.910020542 Force two-norm initial, final = 0.446693 0.446693 Force max component initial, final = 0.277335 0.277335 Final line search alpha, max atom move = 3.43871e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031134 | 0.031134 | 0.031134 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.07 Other | | 0.002131 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246 -515.90107 -515.90107 269.94248 30.691258 427.61674 351.51945 -515.90107 0 247 -515.90107 -515.90107 269.94248 30.691258 427.61674 351.51945 -515.90107 0 Loop time of 0.0456779 on 1 procs for 1 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 = -515.901074586 -515.901074586 -515.901074586 Force two-norm initial, final = 0.520154 0.520154 Force max component initial, final = 0.337707 0.337707 Final line search alpha, max atom move = 2.82397e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031361 | 0.031361 | 0.031361 | 0.0 | 68.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Other | | 0.01375 | | | 30.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247 -515.89199 -515.89199 298.87581 -21.426008 501.12225 416.93117 -515.89199 0 248 -515.89199 -515.89199 298.87581 -21.426008 501.12225 416.93117 -515.89199 0 Loop time of 0.0304639 on 1 procs for 1 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 = -515.891994668 -515.891994668 -515.891994668 Force two-norm initial, final = 0.597332 0.597332 Force max component initial, final = 0.395758 0.395758 Final line search alpha, max atom move = 2.40974e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028246 | 0.028246 | 0.028246 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.06 Other | | 0.00166 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248 -515.88283 -515.88283 330.20181 -68.733653 573.57487 485.76423 -515.88283 0 249 -515.88283 -515.88283 330.20181 -68.733653 573.57487 485.76423 -515.88283 0 Loop time of 0.032789 on 1 procs for 1 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 = -515.882826902 -515.882826902 -515.882826902 Force two-norm initial, final = 0.678973 0.678973 Force max component initial, final = 0.452977 0.452977 Final line search alpha, max atom move = 2.10535e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030895 | 0.030895 | 0.030895 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.06 Other | | 0.001369 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249 -515.87361 -515.87361 361.84288 -112.3362 644.3871 553.47774 -515.87361 0 250 -515.87361 -515.87361 361.84288 -112.3362 644.3871 553.47774 -515.87361 0 Loop time of 0.038187 on 1 procs for 1 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 = -515.873613431 -515.873613431 -515.873613431 Force two-norm initial, final = 0.760875 0.760875 Force max component initial, final = 0.5089 0.5089 Final line search alpha, max atom move = 1.87399e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033588 | 0.033588 | 0.033588 | 0.0 | 87.96 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 3.17 Comm | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.07 Other | | 0.002528 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250 -515.8644 -515.8644 395.28614 -152.03077 714.43027 623.45893 -515.8644 0 251 -515.8644 -515.8644 395.28614 -152.03077 714.43027 623.45893 -515.8644 0 Loop time of 0.0375881 on 1 procs for 1 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.864396898 -515.864396898 -515.864396898 Force two-norm initial, final = 0.844461 0.844461 Force max component initial, final = 0.564216 0.564216 Final line search alpha, max atom move = 1.69026e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033715 | 0.033715 | 0.033715 | 0.0 | 89.70 Neigh | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 3.00 Comm | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.07 Other | | 0.002008 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251 -515.85521 -515.85521 430.21733 -188.2572 783.59372 695.31546 -515.85521 0 263 -515.86036 -515.86036 460.129 121.17702 621.03435 638.17562 -515.86036 0 Loop time of 0.102968 on 1 procs for 12 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 = -515.855211812 -515.860362388 -515.860362388 Force two-norm initial, final = 0.92902 0.714475 Force max component initial, final = 0.618838 0.503984 Final line search alpha, max atom move = 1.94342e-08 9.79454e-09 Iterations, force evaluations = 12 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076617 | 0.076617 | 0.076617 | 0.0 | 74.41 Neigh | 0.005239 | 0.005239 | 0.005239 | 0.0 | 5.09 Comm | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.6492e-05 | 4.6492e-05 | 4.6492e-05 | 0.0 | 0.05 Other | | 0.0194 | | | 18.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263 -515.85178 -515.85178 494.66605 93.229091 684.34647 706.4226 -515.85178 0 264 -515.85178 -515.85178 494.66605 93.229091 684.34647 706.4226 -515.85178 0 Loop time of 0.0338161 on 1 procs for 1 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 = -515.851777242 -515.851777242 -515.851777242 Force two-norm initial, final = 0.786349 0.786349 Force max component initial, final = 0.55789 0.55789 Final line search alpha, max atom move = 1.70943e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030243 | 0.030243 | 0.030243 | 0.0 | 89.43 Neigh | 0.000844 | 0.000844 | 0.000844 | 0.0 | 2.50 Comm | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.002003 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264 -515.84329 -515.84329 528.63468 67.124854 745.79592 772.98326 -515.84329 0 265 -515.84329 -515.84329 528.63468 67.124854 745.79592 772.98326 -515.84329 0 Loop time of 0.0509191 on 1 procs for 1 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.843294925 -515.843294925 -515.843294925 Force two-norm initial, final = 0.857761 0.857761 Force max component initial, final = 0.610455 0.610455 Final line search alpha, max atom move = 1.56223e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047458 | 0.047458 | 0.047458 | 0.0 | 93.20 Neigh | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 1.64 Comm | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.04 Other | | 0.001929 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265 -515.83494 -515.83494 563.01282 42.854209 805.58308 840.60117 -515.83494 0 266 -515.83494 -515.83494 563.01282 42.854209 805.58308 840.60117 -515.83494 0 Loop time of 0.039041 on 1 procs for 1 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 = -515.834944181 -515.834944181 -515.834944181 Force two-norm initial, final = 0.930004 0.930004 Force max component initial, final = 0.663856 0.663856 Final line search alpha, max atom move = 1.43657e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035341 | 0.035341 | 0.035341 | 0.0 | 90.52 Neigh | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 2.09 Comm | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Other | | 0.00212 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266 -515.82675 -515.82675 595.94484 19.674436 863.11466 905.04543 -515.82675 0 267 -515.82675 -515.82675 595.94484 19.674436 863.11466 905.04543 -515.82675 0 Loop time of 0.0540571 on 1 procs for 1 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.826750544 -515.826750544 -515.826750544 Force two-norm initial, final = 0.999896 0.999896 Force max component initial, final = 0.71475 0.71475 Final line search alpha, max atom move = 6.67138e-09 4.76837e-09 Iterations, force evaluations = 1 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034104 | 0.034104 | 0.034104 | 0.0 | 63.09 Neigh | 0.017374 | 0.017374 | 0.017374 | 0.0 | 32.14 Comm | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.04 Other | | 0.001868 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267 -515.81874 -515.81874 629.23969 -1.7447018 919.59215 969.87163 -515.81874 0 277 -515.81986 -515.81986 18.339953 -2.1777332 -31.278085 88.475676 -515.81986 0 Loop time of 0.0653448 on 1 procs for 10 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 = -515.818739044 -515.8198583 -515.8198583 Force two-norm initial, final = 1.07003 0.128331 Force max component initial, final = 0.765946 0.069882 Final line search alpha, max atom move = 5.89802e-07 4.12165e-08 Iterations, force evaluations = 10 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042142 | 0.042142 | 0.042142 | 0.0 | 64.49 Neigh | 0.019217 | 0.019217 | 0.019217 | 0.0 | 29.41 Comm | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.04 Other | | 0.00274 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277 -515.81234 -515.81234 49.43761 -21.769843 21.333663 148.74901 -515.81234 0 278 -515.81234 -515.81234 49.43761 -21.769843 21.333663 148.74901 -515.81234 0 Loop time of 0.0505681 on 1 procs for 1 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.812337302 -515.812337302 -515.812337302 Force two-norm initial, final = 0.155475 0.155475 Force max component initial, final = 0.117515 0.117515 Final line search alpha, max atom move = 3.24613e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047052 | 0.047052 | 0.047052 | 0.0 | 93.05 Neigh | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 2.39 Comm | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Other | | 0.001654 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278 -515.80503 -515.80503 80.799856 -39.864276 72.475007 209.78884 -515.80503 0 279 -515.80503 -515.80503 80.799856 -39.864276 72.475007 209.78884 -515.80503 0 Loop time of 0.0481849 on 1 procs for 1 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.805033538 -515.805033538 -515.805033538 Force two-norm initial, final = 0.203063 0.203063 Force max component initial, final = 0.165738 0.165738 Final line search alpha, max atom move = 2.30164e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044861 | 0.044861 | 0.044861 | 0.0 | 93.10 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 1.69 Comm | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.05 Other | | 0.001813 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279 -515.79796 -515.79796 109.48677 -58.6329 120.82331 266.26991 -515.79796 0 280 -515.79796 -515.79796 109.48677 -58.6329 120.82331 266.26991 -515.79796 0 Loop time of 0.0372689 on 1 procs for 1 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 = -515.797964138 -515.797964138 -515.797964138 Force two-norm initial, final = 0.255996 0.255996 Force max component initial, final = 0.21036 0.21036 Final line search alpha, max atom move = 1.81342e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033318 | 0.033318 | 0.033318 | 0.0 | 89.40 Neigh | 0.001282 | 0.001282 | 0.001282 | 0.0 | 3.44 Comm | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.07 Other | | 0.001956 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280 -515.79115 -515.79115 137.49392 -77.008116 167.50546 321.98442 -515.79115 0 281 -515.79115 -515.79115 137.49392 -77.008116 167.50546 321.98442 -515.79115 0 Loop time of 0.0210159 on 1 procs for 1 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 = -515.791146859 -515.791146859 -515.791146859 Force two-norm initial, final = 0.311843 0.311843 Force max component initial, final = 0.254375 0.254375 Final line search alpha, max atom move = 7.49816e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017573 | 0.017573 | 0.017573 | 0.0 | 83.62 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 3.80 Comm | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.00194 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281 -515.78459 -515.78459 164.09687 -95.64535 212.05163 375.88434 -515.78459 0 282 -515.78459 -515.78459 164.09687 -95.64535 212.05163 375.88434 -515.78459 0 Loop time of 0.0209172 on 1 procs for 1 steps with 116 atoms 114.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.784594753 -515.784594753 -515.784594753 Force two-norm initial, final = 0.36781 0.36781 Force max component initial, final = 0.296958 0.296958 Final line search alpha, max atom move = 6.42297e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01752 | 0.01752 | 0.01752 | 0.0 | 83.76 Neigh | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 3.93 Comm | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 3.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.11 Other | | 0.001881 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282 -515.77832 -515.77832 189.30063 -114.09837 254.7357 427.26456 -515.77832 0 285 -515.77835 -515.77835 40.533356 110.90194 45.89961 -35.201481 -515.77835 0 Loop time of 0.0361531 on 1 procs for 3 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 = -515.778321169 -515.778352334 -515.778352334 Force two-norm initial, final = 0.422498 0.158908 Force max component initial, final = 0.337549 0.0876353 Final line search alpha, max atom move = 3.88624e-07 3.40572e-08 Iterations, force evaluations = 3 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03136 | 0.03136 | 0.03136 | 0.0 | 86.74 Neigh | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 3.46 Comm | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.09 Other | | 0.002592 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285 -515.77238 -515.77238 64.010861 92.278992 86.375538 13.378053 -515.77238 0 286 -515.77238 -515.77238 64.010861 92.278992 86.375538 13.378053 -515.77238 0 Loop time of 0.021771 on 1 procs for 1 steps with 116 atoms 110.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.772380951 -515.772380951 -515.772380951 Force two-norm initial, final = 0.169119 0.169119 Force max component initial, final = 0.0729088 0.0729088 Final line search alpha, max atom move = 2.61607e-07 1.90735e-08 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018933 | 0.018933 | 0.018933 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.11 Other | | 0.002178 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286 -515.76671 -515.76671 85.581017 74.132072 124.03554 58.575436 -515.76671 0 295 -515.76807 -515.76807 25.177183 -18.788479 50.988187 43.331842 -515.76807 0 Loop time of 0.036566 on 1 procs for 9 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 = -515.766711578 -515.768067757 -515.768067757 Force two-norm initial, final = 0.192625 0.134907 Force max component initial, final = 0.0979994 0.040289 Final line search alpha, max atom move = 4.98693e-07 2.00919e-08 Iterations, force evaluations = 9 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027803 | 0.027803 | 0.027803 | 0.0 | 76.03 Neigh | 0.0043955 | 0.0043955 | 0.0043955 | 0.0 | 12.02 Comm | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 3.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.08 Other | | 0.003044 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295 -515.76294 -515.76294 44.984142 -35.721482 85.299031 85.374877 -515.76294 0 296 -515.76294 -515.76294 44.984142 -35.721482 85.299031 85.374877 -515.76294 0 Loop time of 0.0207748 on 1 procs for 1 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 = -515.76294339 -515.76294339 -515.76294339 Force two-norm initial, final = 0.151424 0.151424 Force max component initial, final = 0.0674579 0.0674579 Final line search alpha, max atom move = 2.82746e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017112 | 0.017112 | 0.017112 | 0.0 | 82.37 Neigh | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 5.78 Comm | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.08 Other | | 0.001764 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296 -515.75813 -515.75813 62.265187 -52.803863 116.68417 122.91525 -515.75813 0 297 -515.75813 -515.75813 62.265187 -52.803863 116.68417 122.91525 -515.75813 0 Loop time of 0.0231719 on 1 procs for 1 steps with 116 atoms 103.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.758128618 -515.758128618 -515.758128618 Force two-norm initial, final = 0.176452 0.176452 Force max component initial, final = 0.09712 0.09712 Final line search alpha, max atom move = 3.92782e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019015 | 0.019015 | 0.019015 | 0.0 | 82.06 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 4.66 Comm | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 3.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.12 Other | | 0.002267 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297 -515.75363 -515.75363 78.542976 -69.226338 146.137 158.71827 -515.75363 0 298 -515.75363 -515.75363 78.542976 -69.226338 146.137 158.71827 -515.75363 0 Loop time of 0.0175571 on 1 procs for 1 steps with 116 atoms 113.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.753632046 -515.753632046 -515.753632046 Force two-norm initial, final = 0.205865 0.205865 Force max component initial, final = 0.125409 0.125409 Final line search alpha, max atom move = 1.5209e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014654 | 0.014654 | 0.014654 | 0.0 | 83.47 Neigh | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 4.52 Comm | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.11 Other | | 0.001542 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298 -515.74947 -515.74947 93.195747 -85.642397 173.4132 191.81644 -515.74947 0 299 -515.74947 -515.74947 93.195747 -85.642397 173.4132 191.81644 -515.74947 0 Loop time of 0.0220242 on 1 procs for 1 steps with 116 atoms 109.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.749471161 -515.749471161 -515.749471161 Force two-norm initial, final = 0.236446 0.236446 Force max component initial, final = 0.151561 0.151561 Final line search alpha, max atom move = 1.25847e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018496 | 0.018496 | 0.018496 | 0.0 | 83.98 Neigh | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 3.71 Comm | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.09 Other | | 0.001993 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299 -515.74563 -515.74563 106.93811 -100.78048 198.65803 222.9368 -515.74563 0 300 -515.74563 -515.74563 106.93811 -100.78048 198.65803 222.9368 -515.74563 0 Loop time of 0.0195718 on 1 procs for 1 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.745634623 -515.745634623 -515.745634623 Force two-norm initial, final = 0.266793 0.266793 Force max component initial, final = 0.176151 0.176151 Final line search alpha, max atom move = 1.08279e-07 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016009 | 0.016009 | 0.016009 | 0.0 | 81.80 Neigh | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 6.12 Comm | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.13 Other | | 0.00172 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300 -515.74214 -515.74214 119.04278 -115.04391 221.62202 250.55024 -515.74214 0 301 -515.74214 -515.74214 119.04278 -115.04391 221.62202 250.55024 -515.74214 0 Loop time of 0.0188189 on 1 procs for 1 steps with 116 atoms 106.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.742138354 -515.742138354 -515.742138354 Force two-norm initial, final = 0.295218 0.295218 Force max component initial, final = 0.197969 0.197969 Final line search alpha, max atom move = 9.63457e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015265 | 0.015265 | 0.015265 | 0.0 | 81.11 Neigh | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 6.43 Comm | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 3.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001653 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301 -515.73899 -515.73899 129.62457 -128.4062 241.99058 275.28933 -515.73899 0 302 -515.73899 -515.73899 129.62457 -128.4062 241.99058 275.28933 -515.73899 0 Loop time of 0.0214849 on 1 procs for 1 steps with 116 atoms 111.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.738987704 -515.738987704 -515.738987704 Force two-norm initial, final = 0.32138 0.32138 Force max component initial, final = 0.217516 0.217516 Final line search alpha, max atom move = 8.76875e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017924 | 0.017924 | 0.017924 | 0.0 | 83.43 Neigh | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 3.79 Comm | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 3.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.11 Other | | 0.00205 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302 -515.73619 -515.73619 138.57873 -140.67498 259.73194 296.67922 -515.73619 0 303 -515.73619 -515.73619 138.57873 -140.67498 259.73194 296.67922 -515.73619 0 Loop time of 0.0302439 on 1 procs for 1 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.736188523 -515.736188523 -515.736188523 Force two-norm initial, final = 0.34465 0.34465 Force max component initial, final = 0.234417 0.234417 Final line search alpha, max atom move = 8.13655e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02733 | 0.02733 | 0.02733 | 0.0 | 90.36 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 2.76 Comm | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.07 Other | | 0.001512 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303 -515.73375 -515.73375 146.33039 -151.44595 275.53404 314.90307 -515.73375 0 313 -515.73486 -515.73486 52.024826 69.90162 126.97179 -40.798934 -515.73486 0 Loop time of 0.0594289 on 1 procs for 10 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.733746194 -515.734855856 -515.734855856 Force two-norm initial, final = 0.365162 0.166575 Force max component initial, final = 0.248817 0.100329 Final line search alpha, max atom move = 4.11561e-07 4.12914e-08 Iterations, force evaluations = 10 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050163 | 0.050163 | 0.050163 | 0.0 | 84.41 Neigh | 0.005384 | 0.005384 | 0.005384 | 0.0 | 9.06 Comm | 0.00123 | 0.00123 | 0.00123 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.06 Other | | 0.002615 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313 -515.73281 -515.73281 58.700828 60.911475 140.14177 -24.950763 -515.73281 0 314 -515.73281 -515.73281 58.700828 60.911475 140.14177 -24.950763 -515.73281 0 Loop time of 0.0553439 on 1 procs for 1 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.732813558 -515.732813558 -515.732813558 Force two-norm initial, final = 0.168824 0.168824 Force max component initial, final = 0.11074 0.11074 Final line search alpha, max atom move = 3.44474e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052817 | 0.052817 | 0.052817 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.04 Other | | 0.001908 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314 -515.73113 -515.73113 63.810206 53.224115 150.73248 -12.525978 -515.73113 0 315 -515.73113 -515.73113 63.810206 53.224115 150.73248 -12.525978 -515.73113 0 Loop time of 0.057518 on 1 procs for 1 steps with 116 atoms 27.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.731129869 -515.731129869 -515.731129869 Force two-norm initial, final = 0.172053 0.172053 Force max component initial, final = 0.119108 0.119108 Final line search alpha, max atom move = 3.20271e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055272 | 0.055272 | 0.055272 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.04 Other | | 0.001691 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315 -515.72981 -515.72981 67.591122 46.818826 158.95647 -3.0019235 -515.72981 0 316 -515.72981 -515.72981 67.591122 46.818826 158.95647 -3.0019235 -515.72981 0 Loop time of 0.031817 on 1 procs for 1 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 = -515.729809035 -515.729809035 -515.729809035 Force two-norm initial, final = 0.175378 0.175378 Force max component initial, final = 0.125607 0.125607 Final line search alpha, max atom move = 3.03701e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029935 | 0.029935 | 0.029935 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.08 Other | | 0.001412 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316 -515.72885 -515.72885 70.498187 42.497767 165.08708 3.9097173 -515.72885 0 317 -515.72885 -515.72885 70.498187 42.497767 165.08708 3.9097173 -515.72885 0 Loop time of 0.0340991 on 1 procs for 1 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.728853284 -515.728853284 -515.728853284 Force two-norm initial, final = 0.178444 0.178444 Force max component initial, final = 0.130451 0.130451 Final line search alpha, max atom move = 2.92423e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031806 | 0.031806 | 0.031806 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.06 Other | | 0.001739 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317 -515.72826 -515.72826 71.247296 39.164643 168.38211 6.195136 -515.72826 0 318 -515.72826 -515.72826 71.247296 39.164643 168.38211 6.195136 -515.72826 0 Loop time of 0.027981 on 1 procs for 1 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.728264732 -515.728264732 -515.728264732 Force two-norm initial, final = 0.180115 0.180115 Force max component initial, final = 0.133055 0.133055 Final line search alpha, max atom move = 2.86701e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026107 | 0.026107 | 0.026107 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.07 Other | | 0.001367 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318 -515.72804 -515.72804 71.356922 38.385275 169.19984 6.4856505 -515.72804 0 319 -515.72804 -515.72804 71.356922 38.385275 169.19984 6.4856505 -515.72804 0 Loop time of 0.0365179 on 1 procs for 1 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 = -515.728043585 -515.728043585 -515.728043585 Force two-norm initial, final = 0.180697 0.180697 Force max component initial, final = 0.133701 0.133701 Final line search alpha, max atom move = 2.85315e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033904 | 0.033904 | 0.033904 | 0.0 | 92.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.06 Other | | 0.00199 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319 -515.72819 -515.72819 70.202141 38.918619 168.04464 3.6431586 -515.72819 0 320 -515.72819 -515.72819 70.202141 38.918619 168.04464 3.6431586 -515.72819 0 Loop time of 0.017096 on 1 procs for 1 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 = -515.728190337 -515.728190337 -515.728190337 Force two-norm initial, final = 0.180211 0.180211 Force max component initial, final = 0.132788 0.132788 Final line search alpha, max atom move = 2.87276e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015002 | 0.015002 | 0.015002 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 2.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.10 Other | | 0.001572 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320 -515.7287 -515.7287 68.083754 41.825358 164.48306 -2.057151 -515.7287 0 321 -515.7287 -515.7287 68.083754 41.825358 164.48306 -2.057151 -515.7287 0 Loop time of 0.0155919 on 1 procs for 1 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.728704996 -515.728704996 -515.728704996 Force two-norm initial, final = 0.178707 0.178707 Force max component initial, final = 0.129974 0.129974 Final line search alpha, max atom move = 2.93497e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013633 | 0.013633 | 0.013633 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.15 Other | | 0.001465 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321 -515.72959 -515.72959 64.140944 45.874147 158.08544 -11.53675 -515.72959 0 322 -515.72959 -515.72959 64.140944 45.874147 158.08544 -11.53675 -515.72959 0 Loop time of 0.014272 on 1 procs for 1 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.729586233 -515.729586233 -515.729586233 Force two-norm initial, final = 0.17608 0.17608 Force max component initial, final = 0.124919 0.124919 Final line search alpha, max atom move = 3.05375e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012627 | 0.012627 | 0.012627 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.11 Other | | 0.001204 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322 -515.73083 -515.73083 59.234682 51.871378 149.50061 -23.667943 -515.73083 0 323 -515.73083 -515.73083 59.234682 51.871378 149.50061 -23.667943 -515.73083 0 Loop time of 0.0167961 on 1 procs for 1 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 = -515.730833526 -515.730833526 -515.730833526 Force two-norm initial, final = 0.17341 0.17341 Force max component initial, final = 0.118135 0.118135 Final line search alpha, max atom move = 3.2291e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014792 | 0.014792 | 0.014792 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.10 Other | | 0.00148 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323 -515.73244 -515.73244 52.546114 59.207805 138.62928 -40.198743 -515.73244 0 324 -515.73244 -515.73244 52.546114 59.207805 138.62928 -40.198743 -515.73244 0 Loop time of 0.0192139 on 1 procs for 1 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 = -515.732443682 -515.732443682 -515.732443682 Force two-norm initial, final = 0.171483 0.171483 Force max component initial, final = 0.109544 0.109544 Final line search alpha, max atom move = 3.48233e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016701 | 0.016701 | 0.016701 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.13 Other | | 0.001915 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324 -515.73441 -515.73441 45.115794 68.034094 125.21029 -57.897006 -515.73441 0 325 -515.73441 -515.73441 45.115794 68.034094 125.21029 -57.897006 -515.73441 0 Loop time of 0.0148568 on 1 procs for 1 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 = -515.734412587 -515.734412587 -515.734412587 Force two-norm initial, final = 0.170872 0.170872 Force max component initial, final = 0.0989408 0.0989408 Final line search alpha, max atom move = 3.85553e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013144 | 0.013144 | 0.013144 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.10 Other | | 0.001266 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19432 ave 19432 max 19432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19432 Ave neighs/atom = 167.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325 -515.73674 -515.73674 35.81306 78.286963 109.36415 -80.211938 -515.73674 0 327 -515.73674 -515.73674 18.490615 51.074835 76.6827 -72.28569 -515.73674 0 Loop time of 0.0183911 on 1 procs for 2 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.736738333 -515.736741466 -515.736741466 Force two-norm initial, final = 0.173379 0.152513 Force max component initial, final = 0.0864192 0.0605944 Final line search alpha, max atom move = 3.14773e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015545 | 0.015545 | 0.015545 | 0.0 | 84.52 Neigh | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 4.49 Comm | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.10 Other | | 0.001447 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327 -515.73942 -515.73942 8.4185423 62.997902 58.644913 -96.387188 -515.73942 0 334 -515.73994 -515.73994 59.560671 65.850816 66.481834 46.349363 -515.73994 0 Loop time of 0.030118 on 1 procs for 7 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 = -515.739419728 -515.739944033 -515.739944033 Force two-norm initial, final = 0.160031 0.106482 Force max component initial, final = 0.0761656 0.0525321 Final line search alpha, max atom move = 8.32334e-07 4.37243e-08 Iterations, force evaluations = 7 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02243 | 0.02243 | 0.02243 | 0.0 | 74.48 Neigh | 0.004056 | 0.004056 | 0.004056 | 0.0 | 13.47 Comm | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.10 Other | | 0.002555 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334 -515.74299 -515.74299 47.85526 78.603341 46.142085 18.820354 -515.74299 0 335 -515.74299 -515.74299 47.85526 78.603341 46.142085 18.820354 -515.74299 0 Loop time of 0.0284541 on 1 procs for 1 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 = -515.742989436 -515.742989436 -515.742989436 Force two-norm initial, final = 0.0989526 0.0989526 Force max component initial, final = 0.0621108 0.0621108 Final line search alpha, max atom move = 1.22835e-06 7.62939e-08 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025847 | 0.025847 | 0.025847 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.002005 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335 -515.74638 -515.74638 35.371404 92.916231 23.866057 -10.668075 -515.74638 0 339 -515.74638 -515.74638 2.8082387 33.327781 -6.0564484 -18.846616 -515.74638 0 Loop time of 0.0448451 on 1 procs for 4 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 = -515.746377902 -515.746380291 -515.746380291 Force two-norm initial, final = 0.101272 0.0731965 Force max component initial, final = 0.0734206 0.0263349 Final line search alpha, max atom move = 1.44853e-06 3.8147e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041816 | 0.041816 | 0.041816 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.07 Other | | 0.002273 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339 -515.75011 -515.75011 -11.49398 47.706411 -30.807081 -51.381269 -515.75011 0 341 -515.75011 -515.75011 44.770056 -14.26825 53.504722 95.073694 -515.75011 0 Loop time of 0.0223498 on 1 procs for 2 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 = -515.7501065 -515.750111541 -515.750111541 Force two-norm initial, final = 0.09158 0.110438 Force max component initial, final = 0.0406012 0.0751279 Final line search alpha, max atom move = 8.92212e-07 6.703e-08 Iterations, force evaluations = 2 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019323 | 0.019323 | 0.019323 | 0.0 | 86.46 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 3.61 Comm | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 2.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.09 Other | | 0.001598 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341 -515.75416 -515.75416 29.50431 1.7556336 26.339125 60.41817 -515.75416 0 342 -515.75416 -515.75416 29.50431 1.7556336 26.339125 60.41817 -515.75416 0 Loop time of 0.017571 on 1 procs for 1 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 = -515.754162381 -515.754162381 -515.754162381 Force two-norm initial, final = 0.0891913 0.0891913 Force max component initial, final = 0.0477406 0.0477406 Final line search alpha, max atom move = 7.99047e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014213 | 0.014213 | 0.014213 | 0.0 | 80.89 Neigh | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 7.15 Comm | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.07 Other | | 0.001523 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342 -515.75855 -515.75855 11.935164 17.667133 -3.2291699 21.36753 -515.75855 0 343 -515.75855 -515.75855 11.935164 17.667133 -3.2291699 21.36753 -515.75855 0 Loop time of 0.015897 on 1 procs for 1 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 = -515.75854612 -515.75854612 -515.75854612 Force two-norm initial, final = 0.0820236 0.0820236 Force max component initial, final = 0.0216086 0.0216086 Final line search alpha, max atom move = 1.12968e-06 2.44108e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01321 | 0.01321 | 0.01321 | 0.0 | 83.09 Neigh | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 5.16 Comm | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 3.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.12 Other | | 0.001347 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343 -515.76325 -515.76325 -7.2858227 34.149403 -35.066252 -20.940619 -515.76325 0 345 -515.76327 -515.76327 80.455519 -71.808379 171.72402 141.45091 -515.76327 0 Loop time of 0.02371 on 1 procs for 2 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.763245271 -515.763268886 -515.763268886 Force two-norm initial, final = 0.0973522 0.203266 Force max component initial, final = 0.0277083 0.135695 Final line search alpha, max atom move = 1.58837e-07 2.15534e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020647 | 0.020647 | 0.020647 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.10 Other | | 0.00235 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345 -515.76828 -515.76828 59.821775 -55.039691 137.33946 97.165553 -515.76828 0 364 -515.76829 -515.76829 9.8306951 -55.09246 55.466307 29.118238 -515.76829 0 Loop time of 0.06464 on 1 procs for 19 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 = -515.76828187 -515.768288299 -515.768288299 Force two-norm initial, final = 0.169238 0.11568 Force max component initial, final = 0.108516 0.0438257 Final line search alpha, max atom move = 8.70425e-07 3.8147e-08 Iterations, force evaluations = 19 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056332 | 0.056332 | 0.056332 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.09 Other | | 0.006313 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364 -515.7736 -515.7736 -11.992542 -38.404467 19.565589 -17.138748 -515.7736 0 368 -515.77399 -515.77399 117.11813 -85.443688 437.50727 -0.70920042 -515.77399 0 Loop time of 0.0268161 on 1 procs for 4 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.773598434 -515.7739912 -515.7739912 Force two-norm initial, final = 0.113214 0.357181 Force max component initial, final = 0.0385535 0.345724 Final line search alpha, max atom move = 5.32063e-08 1.83947e-08 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023283 | 0.023283 | 0.023283 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.12 Other | | 0.002697 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368 -515.77966 -515.77966 93.300974 -68.25144 399.08159 -50.927231 -515.77966 0 369 -515.77966 -515.77966 93.300974 -68.25144 399.08159 -50.927231 -515.77966 0 Loop time of 0.0204668 on 1 procs for 1 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 = -515.779661009 -515.779661009 -515.779661009 Force two-norm initial, final = 0.329333 0.329333 Force max component initial, final = 0.315311 0.315311 Final line search alpha, max atom move = 6.0491e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01796 | 0.01796 | 0.01796 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8597e-05 | 1.8597e-05 | 1.8597e-05 | 0.0 | 0.09 Other | | 0.001866 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369 -515.78561 -515.78561 68.424447 -51.3245 358.49358 -101.89574 -515.78561 0 370 -515.78561 -515.78561 68.424447 -51.3245 358.49358 -101.89574 -515.78561 0 Loop time of 0.022794 on 1 procs for 1 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.785611193 -515.785611193 -515.785611193 Force two-norm initial, final = 0.307415 0.307415 Force max component initial, final = 0.283243 0.283243 Final line search alpha, max atom move = 6.73397e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019802 | 0.019802 | 0.019802 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.10 Other | | 0.002269 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370 -515.79183 -515.79183 40.896871 -34.697065 314.78015 -157.39247 -515.79183 0 371 -515.79183 -515.79183 40.896871 -34.697065 314.78015 -157.39247 -515.79183 0 Loop time of 0.0199928 on 1 procs for 1 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 = -515.791829794 -515.791829794 -515.791829794 Force two-norm initial, final = 0.294361 0.294361 Force max component initial, final = 0.248705 0.248705 Final line search alpha, max atom move = 7.66912e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017379 | 0.017379 | 0.017379 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001927 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371 -515.7983 -515.7983 11.98052 -17.891284 269.24146 -215.40862 -515.7983 0 375 -515.79841 -515.79841 203.16073 290.03443 95.81715 223.63062 -515.79841 0 Loop time of 0.0205419 on 1 procs for 4 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 = -515.79830436 -515.798407869 -515.798407869 Force two-norm initial, final = 0.293674 0.317288 Force max component initial, final = 0.212725 0.229153 Final line search alpha, max atom move = 8.32348e-08 1.90735e-08 Iterations, force evaluations = 4 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017394 | 0.017394 | 0.017394 | 0.0 | 84.68 Neigh | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 3.90 Comm | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.10 Other | | 0.001672 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375 -515.80513 -515.80513 173.31088 306.82663 48.64441 164.4616 -515.80513 0 376 -515.80513 -515.80513 173.31088 306.82663 48.64441 164.4616 -515.80513 0 Loop time of 0.0175819 on 1 procs for 1 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 = -515.805130736 -515.805130736 -515.805130736 Force two-norm initial, final = 0.30374 0.30374 Force max component initial, final = 0.242393 0.242393 Final line search alpha, max atom move = 7.86881e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015379 | 0.015379 | 0.015379 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.10 Other | | 0.001645 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376 -515.81208 -515.81208 142.04452 322.94595 -0.38361739 103.57124 -515.81208 0 377 -515.81208 -515.81208 142.04452 322.94595 -0.38361739 103.57124 -515.81208 0 Loop time of 0.0198991 on 1 procs for 1 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 = -515.812080807 -515.812080807 -515.812080807 Force two-norm initial, final = 0.302941 0.302941 Force max component initial, final = 0.255128 0.255128 Final line search alpha, max atom move = 7.47605e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017433 | 0.017433 | 0.017433 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.11 Other | | 0.001865 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377 -515.81924 -515.81924 109.51608 339.53269 -51.316441 40.33199 -515.81924 0 378 -515.81924 -515.81924 109.51608 339.53269 -51.316441 40.33199 -515.81924 0 Loop time of 0.02127 on 1 procs for 1 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 = -515.819241554 -515.819241554 -515.819241554 Force two-norm initial, final = 0.31692 0.31692 Force max component initial, final = 0.268231 0.268231 Final line search alpha, max atom move = 7.11083e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018621 | 0.018621 | 0.018621 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.10 Other | | 0.002004 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378 -515.82659 -515.82659 76.516184 356.43653 -104.14658 -22.741397 -515.82659 0 380 -515.8266 -515.8266 16.640459 210.76038 -115.45706 -45.381939 -515.8266 0 Loop time of 0.0264452 on 1 procs for 2 steps with 116 atoms 105.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.826594923 -515.826595013 -515.826595013 Force two-norm initial, final = 0.344887 0.263762 Force max component initial, final = 0.281585 0.166498 Final line search alpha, max atom move = 1.14557e-07 1.90735e-08 Iterations, force evaluations = 2 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023046 | 0.023046 | 0.023046 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.08 Other | | 0.002605 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380 -515.83412 -515.83412 -17.631026 228.33459 -170.21718 -111.01048 -515.83412 0 382 -515.83416 -515.83416 58.556662 -98.511192 129.40832 144.77286 -515.83416 0 Loop time of 0.0237579 on 1 procs for 2 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.834123191 -515.834163364 -515.834163364 Force two-norm initial, final = 0.31362 0.260606 Force max component initial, final = 0.180391 0.11438 Final line search alpha, max atom move = 1.733e-07 1.9822e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019623 | 0.019623 | 0.019623 | 0.0 | 82.60 Neigh | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 5.19 Comm | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.09 Other | | 0.002108 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382 -515.84186 -515.84186 22.543225 -80.246844 72.105006 75.771512 -515.84186 0 387 -515.84351 -515.84351 200.50828 74.884701 188.3674 338.27275 -515.84351 0 Loop time of 0.026562 on 1 procs for 5 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 = -515.841857441 -515.843507486 -515.843507486 Force two-norm initial, final = 0.240925 0.322129 Force max component initial, final = 0.0864454 0.26722 Final line search alpha, max atom move = 6.13169e-08 1.63851e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020794 | 0.020794 | 0.020794 | 0.0 | 78.29 Neigh | 0.0024908 | 0.0024908 | 0.0024908 | 0.0 | 9.38 Comm | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.09 Other | | 0.002352 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387 -515.85163 -515.85163 164.93177 97.220114 128.72809 268.8471 -515.85163 0 388 -515.85163 -515.85163 164.93177 97.220114 128.72809 268.8471 -515.85163 0 Loop time of 0.026927 on 1 procs for 1 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 = -515.851627761 -515.851627761 -515.851627761 Force two-norm initial, final = 0.261825 0.261825 Force max component initial, final = 0.212362 0.212362 Final line search alpha, max atom move = 1.79632e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023874 | 0.023874 | 0.023874 | 0.0 | 88.66 Neigh | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 2.99 Comm | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.07 Other | | 0.001628 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388 -515.85985 -515.85985 130.24381 121.25843 67.725057 201.74794 -515.85985 0 389 -515.85985 -515.85985 130.24381 121.25843 67.725057 201.74794 -515.85985 0 Loop time of 0.05604 on 1 procs for 1 steps with 116 atoms 28.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.859850207 -515.859850207 -515.859850207 Force two-norm initial, final = 0.214743 0.214743 Force max component initial, final = 0.15936 0.15936 Final line search alpha, max atom move = 2.39376e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039195 | 0.039195 | 0.039195 | 0.0 | 69.94 Neigh | 0.014967 | 0.014967 | 0.014967 | 0.0 | 26.71 Comm | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.04 Other | | 0.001316 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389 -515.86814 -515.86814 94.023978 147.2681 3.9052163 130.89862 -515.86814 0 390 -515.86814 -515.86814 94.023978 147.2681 3.9052163 130.89862 -515.86814 0 Loop time of 0.0440259 on 1 procs for 1 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 = -515.86814435 -515.86814435 -515.86814435 Force two-norm initial, final = 0.188364 0.188364 Force max component initial, final = 0.116327 0.116327 Final line search alpha, max atom move = 3.27929e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041003 | 0.041003 | 0.041003 | 0.0 | 93.13 Neigh | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 1.83 Comm | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.05 Other | | 0.001598 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390 -515.87648 -515.87648 58.907325 175.94838 -60.67453 61.448121 -515.87648 0 391 -515.87648 -515.87648 58.907325 175.94838 -60.67453 61.448121 -515.87648 0 Loop time of 0.0144858 on 1 procs for 1 steps with 116 atoms 110.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.876477188 -515.876477188 -515.876477188 Force two-norm initial, final = 0.196854 0.196854 Force max component initial, final = 0.138981 0.138981 Final line search alpha, max atom move = 2.74476e-07 3.8147e-08 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012849 | 0.012849 | 0.012849 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.12 Other | | 0.001204 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391 -515.88482 -515.88482 24.455668 206.76403 -126.64082 -6.7562016 -515.88482 0 395 -515.88572 -515.88572 557.23472 408.50268 1178.1284 85.073104 -515.88572 0 Loop time of 0.0304701 on 1 procs for 4 steps with 116 atoms 105.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.884815976 -515.88572158 -515.88572158 Force two-norm initial, final = 0.236501 0.98976 Force max component initial, final = 0.163323 0.930733 Final line search alpha, max atom move = 6.33643e-09 5.89753e-09 Iterations, force evaluations = 4 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026556 | 0.026556 | 0.026556 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 2.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.10 Other | | 0.002995 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395 -515.89421 -515.89421 523.9943 445.71014 1109.8793 16.393517 -515.89421 0 396 -515.89421 -515.89421 523.9943 445.71014 1109.8793 16.393517 -515.89421 0 Loop time of 0.0227818 on 1 procs for 1 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.894213602 -515.894213602 -515.894213602 Force two-norm initial, final = 0.947659 0.947659 Force max component initial, final = 0.876423 0.876423 Final line search alpha, max atom move = 1.08814e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020009 | 0.020009 | 0.020009 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.11 Other | | 0.002096 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396 -515.90263 -515.90263 493.21908 487.1107 1041.0395 -48.492917 -515.90263 0 397 -515.90263 -515.90263 493.21908 487.1107 1041.0395 -48.492917 -515.90263 0 Loop time of 0.0181189 on 1 procs for 1 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 = -515.902633939 -515.902633939 -515.902633939 Force two-norm initial, final = 0.91272 0.91272 Force max component initial, final = 0.822063 0.822063 Final line search alpha, max atom move = 1.1601e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015999 | 0.015999 | 0.015999 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 2.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.10 Other | | 0.001583 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397 -515.91094 -515.91094 462.50527 531.60042 970.25246 -114.33706 -515.91094 0 398 -515.91094 -515.91094 462.50527 531.60042 970.25246 -114.33706 -515.91094 0 Loop time of 0.0229938 on 1 procs for 1 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.910940206 -515.910940206 -515.910940206 Force two-norm initial, final = 0.884367 0.884367 Force max component initial, final = 0.766166 0.766166 Final line search alpha, max atom move = 1.24474e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020209 | 0.020209 | 0.020209 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.11 Other | | 0.002103 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398 -515.91909 -515.91909 434.96958 581.37801 899.93892 -176.40818 -515.91909 0 399 -515.91909 -515.91909 434.96958 581.37801 899.93892 -176.40818 -515.91909 0 Loop time of 0.0197139 on 1 procs for 1 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.919086081 -515.919086081 -515.919086081 Force two-norm initial, final = 0.865705 0.865705 Force max component initial, final = 0.710642 0.710642 Final line search alpha, max atom move = 1.34199e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017411 | 0.017411 | 0.017411 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.12 Other | | 0.001723 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399 -515.92703 -515.92703 408.90328 634.76953 828.22223 -236.28192 -515.92703 0 400 -515.92703 -515.92703 408.90328 634.76953 828.22223 -236.28192 -515.92703 0 Loop time of 0.020571 on 1 procs for 1 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 = -515.927029576 -515.927029576 -515.927029576 Force two-norm initial, final = 0.855708 0.855708 Force max component initial, final = 0.654011 0.654011 Final line search alpha, max atom move = 1.45819e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018039 | 0.018039 | 0.018039 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.09 Other | | 0.001919 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400 -515.93472 -515.93472 384.27989 692.13215 755.24934 -294.54183 -515.93472 0 401 -515.93472 -515.93472 384.27989 692.13215 755.24934 -294.54183 -515.93472 0 Loop time of 0.0178821 on 1 procs for 1 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 = -515.934722457 -515.934722457 -515.934722457 Force two-norm initial, final = 0.85537 0.85537 Force max component initial, final = 0.596387 0.596387 Final line search alpha, max atom move = 1.59909e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015844 | 0.015844 | 0.015844 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.12 Other | | 0.001518 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401 -515.94212 -515.94212 362.82698 754.0391 682.45289 -348.01105 -515.94212 0 402 -515.94212 -515.94212 362.82698 754.0391 682.45289 -348.01105 -515.94212 0 Loop time of 0.018193 on 1 procs for 1 steps with 116 atoms 109.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.942119162 -515.942119162 -515.942119162 Force two-norm initial, final = 0.865255 0.865255 Force max component initial, final = 0.595432 0.595432 Final line search alpha, max atom move = 1.60165e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016004 | 0.016004 | 0.016004 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.11 Other | | 0.001602 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402 -515.94917 -515.94917 342.25955 819.10549 608.22456 -400.55141 -515.94917 0 417 -515.94917 -515.94917 338.44102 812.99501 602.90119 -400.57314 -515.94917 0 Loop time of 0.047533 on 1 procs for 15 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.949169202 -515.949171232 -515.949171232 Force two-norm initial, final = 0.884721 0.878921 Force max component initial, final = 0.646812 0.641987 Final line search alpha, max atom move = 1.4855e-08 9.53674e-09 Iterations, force evaluations = 15 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041452 | 0.041452 | 0.041452 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.12 Other | | 0.004521 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417 -515.95583 -515.95583 320.9789 882.15227 528.67772 -447.89329 -515.95583 0 418 -515.95583 -515.95583 320.9789 882.15227 528.67772 -447.89329 -515.95583 0 Loop time of 0.025506 on 1 procs for 1 steps with 116 atoms 109.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.955829 -515.955829 -515.955829 Force two-norm initial, final = 0.90755 0.90755 Force max component initial, final = 0.696599 0.696599 Final line search alpha, max atom move = 1.36904e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02225 | 0.02225 | 0.02225 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.11 Other | | 0.00249 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418 -515.96205 -515.96205 305.10906 954.11767 453.05921 -491.84969 -515.96205 0 419 -515.96205 -515.96205 305.10906 954.11767 453.05921 -491.84969 -515.96205 0 Loop time of 0.025255 on 1 procs for 1 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.962045483 -515.962045483 -515.962045483 Force two-norm initial, final = 0.943913 0.943913 Force max component initial, final = 0.753427 0.753427 Final line search alpha, max atom move = 1.26578e-08 9.53674e-09 Iterations, force evaluations = 1 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022044 | 0.022044 | 0.022044 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 2.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.14 Other | | 0.002443 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419 -515.96777 -515.96777 291.50947 1028.7276 377.91532 -532.11447 -515.96777 0 441 -515.96997 -515.96997 24.381887 -113.13171 413.49423 -227.21686 -515.96997 0 Loop time of 0.0586088 on 1 procs for 22 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.967774317 -515.969971119 -515.969971119 Force two-norm initial, final = 0.987578 0.395846 Force max component initial, final = 0.812343 0.326603 Final line search alpha, max atom move = 5.83997e-08 1.90735e-08 Iterations, force evaluations = 22 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049069 | 0.049069 | 0.049069 | 0.0 | 83.72 Neigh | 0.0023954 | 0.0023954 | 0.0023954 | 0.0 | 4.09 Comm | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 3.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.10 Other | | 0.005274 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441 -515.97537 -515.97537 12.801629 -31.19939 334.25487 -264.6506 -515.97537 0 442 -515.97537 -515.97537 12.801629 -31.19939 334.25487 -264.6506 -515.97537 0 Loop time of 0.0181639 on 1 procs for 1 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.975370922 -515.975370922 -515.975370922 Force two-norm initial, final = 0.352218 0.352218 Force max component initial, final = 0.263983 0.263983 Final line search alpha, max atom move = 7.22526e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016138 | 0.016138 | 0.016138 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 2.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.11 Other | | 0.001504 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442 -515.98017 -515.98017 3.7183774 52.748104 254.9468 -296.53977 -515.98017 0 464 -515.9802 -515.9802 -1.8517785 7.9200281 104.11514 -117.59051 -515.9802 0 Loop time of 0.128121 on 1 procs for 22 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.980171823 -515.980197807 -515.980197807 Force two-norm initial, final = 0.328082 0.161017 Force max component initial, final = 0.234197 0.0928761 Final line search alpha, max atom move = 0.0538352 0.005 Iterations, force evaluations = 22 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067366 | 0.067366 | 0.067366 | 0.0 | 52.58 Neigh | 0.039612 | 0.039612 | 0.039612 | 0.0 | 30.92 Comm | 0.0029378 | 0.0029378 | 0.0029378 | 0.0 | 2.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.04 Other | | 0.01815 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464 -515.98435 -515.98435 -9.8248133 92.744625 24.1426 -146.36166 -515.98435 0 466 -515.98437 -515.98437 19.906178 -31.097449 -9.9805308 100.79651 -515.98437 0 Loop time of 0.0544021 on 1 procs for 2 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 = -515.984354105 -515.984366496 -515.984366496 Force two-norm initial, final = 0.173684 0.134237 Force max component initial, final = 0.115592 0.0796119 Final line search alpha, max atom move = 4.90262e-07 3.90307e-08 Iterations, force evaluations = 2 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051013 | 0.051013 | 0.051013 | 0.0 | 93.77 Neigh | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 1.49 Comm | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.04 Other | | 0.001896 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466 -515.98784 -515.98784 14.495492 54.275343 -89.47324 78.684372 -515.98784 0 471 -515.989 -515.989 215.23192 39.603936 194.2274 411.86442 -515.989 0 Loop time of 0.0260789 on 1 procs for 5 steps with 116 atoms 107.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.98784262 -515.988995268 -515.988995268 Force two-norm initial, final = 0.149217 0.369233 Force max component initial, final = 0.0706617 0.325265 Final line search alpha, max atom move = 5.75601e-08 1.87223e-08 Iterations, force evaluations = 5 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020644 | 0.020644 | 0.020644 | 0.0 | 79.16 Neigh | 0.002382 | 0.002382 | 0.002382 | 0.0 | 9.13 Comm | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.002131 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471 -515.9918 -515.9918 210.84677 127.32687 111.93282 393.28062 -515.9918 0 472 -515.9918 -515.9918 210.84677 127.32687 111.93282 393.28062 -515.9918 0 Loop time of 0.0168061 on 1 procs for 1 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 = -515.991800007 -515.991800007 -515.991800007 Force two-norm initial, final = 0.347073 0.347073 Force max component initial, final = 0.310552 0.310552 Final line search alpha, max atom move = 6.1418e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014128 | 0.014128 | 0.014128 | 0.0 | 84.06 Neigh | 0.000844 | 0.000844 | 0.000844 | 0.0 | 5.02 Comm | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.09 Other | | 0.001309 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472 -515.99383 -515.99383 207.79508 214.42653 28.977643 379.98107 -515.99383 0 473 -515.99383 -515.99383 207.79508 214.42653 28.977643 379.98107 -515.99383 0 Loop time of 0.017139 on 1 procs for 1 steps with 116 atoms 116.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.993829164 -515.993829164 -515.993829164 Force two-norm initial, final = 0.354131 0.354131 Force max component initial, final = 0.30005 0.30005 Final line search alpha, max atom move = 6.35676e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014082 | 0.014082 | 0.014082 | 0.0 | 82.16 Neigh | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 6.68 Comm | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6689e-05 | 1.6689e-05 | 1.6689e-05 | 0.0 | 0.10 Other | | 0.001353 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473 -515.99503 -515.99503 205.9146 299.97722 -54.372275 372.13886 -515.99503 0 474 -515.99503 -515.99503 205.9146 299.97722 -54.372275 372.13886 -515.99503 0 Loop time of 0.0204701 on 1 procs for 1 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 = -515.995025173 -515.995025173 -515.995025173 Force two-norm initial, final = 0.388035 0.388035 Force max component initial, final = 0.293858 0.293858 Final line search alpha, max atom move = 6.49072e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017005 | 0.017005 | 0.017005 | 0.0 | 83.07 Neigh | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 4.24 Comm | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.11 Other | | 0.001922 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474 -515.99537 -515.99537 205.966 384.5323 -136.94022 370.30593 -515.99537 0 475 -515.99537 -515.99537 205.966 384.5323 -136.94022 370.30593 -515.99537 0 Loop time of 0.0194302 on 1 procs for 1 steps with 116 atoms 102.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.995371591 -515.995371591 -515.995371591 Force two-norm initial, final = 0.44236 0.44236 Force max component initial, final = 0.303644 0.303644 Final line search alpha, max atom move = 6.28152e-08 1.90735e-08 Iterations, force evaluations = 1 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016374 | 0.016374 | 0.016374 | 0.0 | 84.27 Neigh | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 3.91 Comm | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.12 Other | | 0.001693 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 All done Total wall time: 0:00:06 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51962 3.51962 3.51962 Created orthogonal box = (0 0 0) to (4.31063 2.48875 117.859) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74751 4.97749 6.09616 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.71505 -514.71505 4600.6234 -1104.6979 -1104.6979 16011.266 -514.71505 0 23 -515.41266 -515.41266 704.82798 923.66703 923.66703 267.14987 -515.41266 0 Loop time of 0.0814719 on 1 procs for 23 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 = -514.715053107 -515.412659319 -515.412659319 Force two-norm initial, final = 14.1189 1.10497 Force max component initial, final = 12.6357 0.730763 Final line search alpha, max atom move = 6.5252e-09 4.76837e-09 Iterations, force evaluations = 23 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068191 | 0.068191 | 0.068191 | 0.0 | 83.70 Neigh | 0.0073628 | 0.0073628 | 0.0073628 | 0.0 | 9.04 Comm | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 2.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004079 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19631 ave 19631 max 19631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19631 Ave neighs/atom = 169.233 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 -515.83359 -515.83359 -1409.1977 553.65975 391.51141 -5172.7641 -515.83359 0 37 -516.08758 -516.08758 711.22106 594.78582 626.97335 911.90402 -516.08758 0 Loop time of 0.143814 on 1 procs for 14 steps with 116 atoms 30.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.83358725 -516.087576198 -516.087576198 Force two-norm initial, final = 4.68449 1.35585 Force max component initial, final = 4.09039 0.721605 Final line search alpha, max atom move = 6.4601e-09 4.66164e-09 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11168 | 0.11168 | 0.11168 | 0.0 | 77.66 Neigh | 0.0067158 | 0.0067158 | 0.0067158 | 0.0 | 4.67 Comm | 0.013727 | 0.013727 | 0.013727 | 0.0 | 9.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01169 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37 -515.71706 -515.71706 1996.4139 -1595.7108 3414.5722 4170.3804 -515.71706 0 50 -515.7788 -515.7788 336.32915 503.77277 232.53999 272.6747 -515.7788 0 Loop time of 0.065896 on 1 procs for 13 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 = -515.717055275 -515.778800417 -515.778800417 Force two-norm initial, final = 4.60738 0.60378 Force max component initial, final = 3.29114 0.39844 Final line search alpha, max atom move = 2.39352e-08 9.53674e-09 Iterations, force evaluations = 13 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057669 | 0.057669 | 0.057669 | 0.0 | 87.52 Neigh | 0.0042582 | 0.0042582 | 0.0042582 | 0.0 | 6.46 Comm | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.06 Other | | 0.002743 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 50 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50 -515.77861 -515.77861 340.39484 507.68327 228.20311 285.29813 -515.77861 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50 -515.77861 -515.77861 340.39484 507.68327 228.20311 285.29813 -515.77861 0 51 -515.77861 -515.77861 340.39484 507.68327 228.20311 285.29813 -515.77861 0 Loop time of 0.0501609 on 1 procs for 1 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778607589 -515.778607589 -515.778607589 Force two-norm initial, final = 0.607731 0.607731 Force max component initial, final = 0.401036 0.401036 Final line search alpha, max atom move = 2.37803e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034976 | 0.034976 | 0.034976 | 0.0 | 69.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01294 | 0.01294 | 0.01294 | 0.0 | 25.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.05 Other | | 0.002218 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 -515.77851 -515.77851 343.58867 511.30627 222.73048 296.72925 -515.77851 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 -515.77851 -515.77851 343.58867 511.30627 222.73048 296.72925 -515.77851 0 52 -515.77851 -515.77851 343.58867 511.30627 222.73048 296.72925 -515.77851 0 Loop time of 0.032335 on 1 procs for 1 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778510672 -515.778510672 -515.778510672 Force two-norm initial, final = 0.611111 0.611111 Force max component initial, final = 0.403898 0.403898 Final line search alpha, max atom move = 2.36118e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029788 | 0.029788 | 0.029788 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.08 Other | | 0.00192 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 52 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52 -515.77851 -515.77851 346.47307 515.66542 217.09019 306.6636 -515.77851 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52 -515.77851 -515.77851 346.47307 515.66542 217.09019 306.6636 -515.77851 0 53 -515.77851 -515.77851 346.47307 515.66542 217.09019 306.6636 -515.77851 0 Loop time of 0.0465381 on 1 procs for 1 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778511373 -515.778511373 -515.778511373 Force two-norm initial, final = 0.614479 0.614479 Force max component initial, final = 0.407341 0.407341 Final line search alpha, max atom move = 2.34122e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044246 | 0.044246 | 0.044246 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.04 Other | | 0.001709 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 53 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 54 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 0.050894 on 1 procs for 1 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 = -515.77849925 -515.77849925 -515.77849925 Force two-norm initial, final = 0.612618 0.612618 Force max component initial, final = 0.405424 0.405424 Final line search alpha, max atom move = 2.35229e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04796 | 0.04796 | 0.04796 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.05 Other | | 0.002233 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54 -515.77851 -515.77851 343.58867 511.30627 222.73048 296.72925 -515.77851 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54 -515.77851 -515.77851 343.58867 511.30627 222.73048 296.72925 -515.77851 0 55 -515.77851 -515.77851 343.58867 511.30627 222.73048 296.72925 -515.77851 0 Loop time of 0.0363169 on 1 procs for 1 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 = -515.778510672 -515.778510672 -515.778510672 Force two-norm initial, final = 0.611111 0.611111 Force max component initial, final = 0.403898 0.403898 Final line search alpha, max atom move = 2.36118e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033656 | 0.033656 | 0.033656 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.06 Other | | 0.002012 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 55 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55 -515.7785 -515.7785 344.28985 512.2883 221.33418 299.24707 -515.7785 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55 -515.7785 -515.7785 344.28985 512.2883 221.33418 299.24707 -515.7785 0 56 -515.7785 -515.7785 344.28985 512.2883 221.33418 299.24707 -515.7785 0 Loop time of 0.049186 on 1 procs for 1 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 = -515.778501921 -515.778501921 -515.778501921 Force two-norm initial, final = 0.611896 0.611896 Force max component initial, final = 0.404673 0.404673 Final line search alpha, max atom move = 2.35665e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046405 | 0.046405 | 0.046405 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Other | | 0.002099 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 57 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 0.052969 on 1 procs for 1 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 = -515.77849925 -515.77849925 -515.77849925 Force two-norm initial, final = 0.612618 0.612618 Force max component initial, final = 0.405424 0.405424 Final line search alpha, max atom move = 2.35229e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030626 | 0.030626 | 0.030626 | 0.0 | 57.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.05 Other | | 0.02176 | | | 41.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57 -515.7785 -515.7785 345.6466 514.37724 218.49118 304.07137 -515.7785 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57 -515.7785 -515.7785 345.6466 514.37724 218.49118 304.07137 -515.7785 0 58 -515.7785 -515.7785 345.6466 514.37724 218.49118 304.07137 -515.7785 0 Loop time of 0.049099 on 1 procs for 1 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778502382 -515.778502382 -515.778502382 Force two-norm initial, final = 0.61348 0.61348 Force max component initial, final = 0.406323 0.406323 Final line search alpha, max atom move = 2.34708e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036837 | 0.036837 | 0.036837 | 0.0 | 75.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.04 Other | | 0.01174 | | | 23.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 58 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58 -515.7785 -515.7785 345.26572 513.77818 219.19457 302.8244 -515.7785 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58 -515.7785 -515.7785 345.26572 513.77818 219.19457 302.8244 -515.7785 0 59 -515.7785 -515.7785 345.26572 513.77818 219.19457 302.8244 -515.7785 0 Loop time of 0.032172 on 1 procs for 1 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778500095 -515.778500095 -515.778500095 Force two-norm initial, final = 0.613023 0.613023 Force max component initial, final = 0.40585 0.40585 Final line search alpha, max atom move = 2.34982e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029627 | 0.029627 | 0.029627 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.07 Other | | 0.00192 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 60 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 0.048594 on 1 procs for 1 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.77849925 -515.77849925 -515.77849925 Force two-norm initial, final = 0.612618 0.612618 Force max component initial, final = 0.405424 0.405424 Final line search alpha, max atom move = 2.35229e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046059 | 0.046059 | 0.046059 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.05 Other | | 0.001892 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60 -515.7785 -515.7785 344.61433 512.76184 220.63356 300.44758 -515.7785 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60 -515.7785 -515.7785 344.61433 512.76184 220.63356 300.44758 -515.7785 0 61 -515.7785 -515.7785 344.61433 512.76184 220.63356 300.44758 -515.7785 0 Loop time of 0.052177 on 1 procs for 1 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 = -515.778499848 -515.778499848 -515.778499848 Force two-norm initial, final = 0.612262 0.612262 Force max component initial, final = 0.405047 0.405047 Final line search alpha, max atom move = 2.35448e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049391 | 0.049391 | 0.049391 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.04 Other | | 0.002109 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61 -515.7785 -515.7785 344.76811 512.99498 220.27629 301.03307 -515.7785 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61 -515.7785 -515.7785 344.76811 512.99498 220.27629 301.03307 -515.7785 0 62 -515.7785 -515.7785 344.76811 512.99498 220.27629 301.03307 -515.7785 0 Loop time of 0.0460141 on 1 procs for 1 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778499367 -515.778499367 -515.778499367 Force two-norm initial, final = 0.612437 0.612437 Force max component initial, final = 0.405231 0.405231 Final line search alpha, max atom move = 2.35341e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043238 | 0.043238 | 0.043238 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.05 Other | | 0.002041 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 63 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 0.0283408 on 1 procs for 1 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 = -515.77849925 -515.77849925 -515.77849925 Force two-norm initial, final = 0.612618 0.612618 Force max component initial, final = 0.405424 0.405424 Final line search alpha, max atom move = 2.35229e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026456 | 0.026456 | 0.026456 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 1.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.06 Other | | 0.001331 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63 -515.7785 -515.7785 345.08877 513.49874 219.55372 302.21386 -515.7785 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63 -515.7785 -515.7785 345.08877 513.49874 219.55372 302.21386 -515.7785 0 64 -515.7785 -515.7785 345.08877 513.49874 219.55372 302.21386 -515.7785 0 Loop time of 0.049587 on 1 procs for 1 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778499493 -515.778499493 -515.778499493 Force two-norm initial, final = 0.612812 0.612812 Force max component initial, final = 0.405629 0.405629 Final line search alpha, max atom move = 2.3511e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047099 | 0.047099 | 0.047099 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.04 Other | | 0.001852 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64 -515.7785 -515.7785 345.00469 513.36565 219.7344 301.91402 -515.7785 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64 -515.7785 -515.7785 345.00469 513.36565 219.7344 301.91402 -515.7785 0 65 -515.7785 -515.7785 345.00469 513.36565 219.7344 301.91402 -515.7785 0 Loop time of 0.0315092 on 1 procs for 1 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 = -515.778499326 -515.778499326 -515.778499326 Force two-norm initial, final = 0.612712 0.612712 Force max component initial, final = 0.405524 0.405524 Final line search alpha, max atom move = 2.35171e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029672 | 0.029672 | 0.029672 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.05 Other | | 0.001352 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 65 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 66 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 0.0363519 on 1 procs for 1 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 = -515.77849925 -515.77849925 -515.77849925 Force two-norm initial, final = 0.612618 0.612618 Force max component initial, final = 0.405424 0.405424 Final line search alpha, max atom move = 2.35229e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034194 | 0.034194 | 0.034194 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.08 Other | | 0.001595 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66 -515.7785 -515.7785 344.84702 513.11624 220.09778 301.32703 -515.7785 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66 -515.7785 -515.7785 344.84702 513.11624 220.09778 301.32703 -515.7785 0 67 -515.7785 -515.7785 344.84702 513.11624 220.09778 301.32703 -515.7785 0 Loop time of 0.0441031 on 1 procs for 1 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 = -515.778499263 -515.778499263 -515.778499263 Force two-norm initial, final = 0.612528 0.612528 Force max component initial, final = 0.405327 0.405327 Final line search alpha, max atom move = 2.35285e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04223 | 0.04223 | 0.04223 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.04 Other | | 0.001375 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 67 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 -515.7785 -515.7785 344.8857 513.17705 220.00676 301.47329 -515.7785 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 -515.7785 -515.7785 344.8857 513.17705 220.00676 301.47329 -515.7785 0 68 -515.7785 -515.7785 344.8857 513.17705 220.00676 301.47329 -515.7785 0 Loop time of 0.031287 on 1 procs for 1 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 = -515.778499245 -515.778499245 -515.778499245 Force two-norm initial, final = 0.612573 0.612573 Force max component initial, final = 0.405375 0.405375 Final line search alpha, max atom move = 2.35257e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02893 | 0.02893 | 0.02893 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.06 Other | | 0.00175 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 69 -515.7785 -515.7785 344.92475 513.23882 219.91583 301.61959 -515.7785 0 Loop time of 0.0281019 on 1 procs for 1 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 = -515.77849925 -515.77849925 -515.77849925 Force two-norm initial, final = 0.612618 0.612618 Force max component initial, final = 0.405424 0.405424 Final line search alpha, max atom move = 2.35229e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026286 | 0.026286 | 0.026286 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.06 Other | | 0.001332 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -515.7785 -515.7785 344.90524 513.20783 219.96129 301.54659 -515.7785 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -515.7785 -515.7785 344.90524 513.20783 219.96129 301.54659 -515.7785 0 70 -515.7785 -515.7785 344.90524 513.20783 219.96129 301.54659 -515.7785 0 Loop time of 0.041043 on 1 procs for 1 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.778499245 -515.778499245 -515.778499245 Force two-norm initial, final = 0.612596 0.612596 Force max component initial, final = 0.4054 0.4054 Final line search alpha, max atom move = 2.35243e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039016 | 0.039016 | 0.039016 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.05 Other | | 0.001494 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 -515.7785 -515.7785 344.8857 513.17705 220.00676 301.47329 -515.7785 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 -515.7785 -515.7785 344.8857 513.17705 220.00676 301.47329 -515.7785 0 71 -515.7785 -515.7785 344.8857 513.17705 220.00676 301.47329 -515.7785 0 Loop time of 0.0282819 on 1 procs for 1 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 = -515.778499245 -515.778499245 -515.778499245 Force two-norm initial, final = 0.612573 0.612573 Force max component initial, final = 0.405375 0.405375 Final line search alpha, max atom move = 2.35257e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026426 | 0.026426 | 0.026426 | 0.0 | 93.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.07 Other | | 0.001366 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51962 3.51962 3.51962 Created orthogonal box = (0 0 0) to (4.31063 2.48875 117.859) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74751 4.97749 6.09616 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.71505 -514.71505 4600.6234 -1104.6979 -1104.6979 16011.266 -514.71505 0 23 -515.41266 -515.41266 704.82798 923.66703 923.66703 267.14987 -515.41266 0 Loop time of 0.07816 on 1 procs for 23 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -514.715053107 -515.412659319 -515.412659319 Force two-norm initial, final = 14.1189 1.10497 Force max component initial, final = 12.6357 0.730763 Final line search alpha, max atom move = 6.5252e-09 4.76837e-09 Iterations, force evaluations = 23 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045206 | 0.045206 | 0.045206 | 0.0 | 57.84 Neigh | 0.027733 | 0.027733 | 0.027733 | 0.0 | 35.48 Comm | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003518 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19631 ave 19631 max 19631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19631 Ave neighs/atom = 169.233 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23 -515.83359 -515.83359 -1409.1977 553.65975 391.51141 -5172.7641 -515.83359 0 37 -516.08758 -516.08758 711.22106 594.78582 626.97335 911.90402 -516.08758 0 Loop time of 0.0717251 on 1 procs for 14 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 = -515.83358725 -516.087576198 -516.087576198 Force two-norm initial, final = 4.68449 1.35585 Force max component initial, final = 4.09039 0.721605 Final line search alpha, max atom move = 6.4601e-09 4.66164e-09 Iterations, force evaluations = 14 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040741 | 0.040741 | 0.040741 | 0.0 | 56.80 Neigh | 0.011385 | 0.011385 | 0.011385 | 0.0 | 15.87 Comm | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01835 | | | 25.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19608 ave 19608 max 19608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19608 Ave neighs/atom = 169.034 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37 -515.94981 -515.94981 1346.3581 580.2907 619.78729 2838.9965 -515.94981 0 38 -515.94981 -515.94981 1346.3581 580.2907 619.78729 2838.9965 -515.94981 0 Loop time of 0.058377 on 1 procs for 1 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.949806237 -515.949806237 -515.949806237 Force two-norm initial, final = 2.52118 2.52118 Force max component initial, final = 2.24045 2.24045 Final line search alpha, max atom move = 1.06415e-09 2.38419e-09 Iterations, force evaluations = 1 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055035 | 0.055035 | 0.055035 | 0.0 | 94.28 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 1.36 Comm | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.05 Other | | 0.00187 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38 -515.65371 -515.65371 2294.6136 -1610.4252 3434.9212 5059.3448 -515.65371 0 50 -515.71308 -515.71308 294.46374 289.76168 188.94869 404.68085 -515.71308 0 Loop time of 0.0667059 on 1 procs for 12 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 = -515.653714955 -515.713084539 -515.713084539 Force two-norm initial, final = 5.13444 0.566449 Force max component initial, final = 3.99268 0.319268 Final line search alpha, max atom move = 2.71728e-08 8.67539e-09 Iterations, force evaluations = 12 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05914 | 0.05914 | 0.05914 | 0.0 | 88.66 Neigh | 0.0035157 | 0.0035157 | 0.0035157 | 0.0 | 5.27 Comm | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.05 Other | | 0.002879 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19395 ave 19395 max 19395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19395 Ave neighs/atom = 167.198 Neighbor list builds = 7 Dangerous builds = 1 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 50 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50 -515.71292 -515.71292 294.47829 288.76252 189.62809 405.04425 -515.71292 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50 -515.71292 -515.71292 294.47829 288.76252 189.62809 405.04425 -515.71292 0 51 -515.71292 -515.71292 294.47829 288.76252 189.62809 405.04425 -515.71292 0 Loop time of 0.0348451 on 1 procs for 1 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 = -515.712924437 -515.712924437 -515.712924437 Force two-norm initial, final = 0.566738 0.566738 Force max component initial, final = 0.32001 0.32001 Final line search alpha, max atom move = 2.98014e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031712 | 0.031712 | 0.031712 | 0.0 | 91.01 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 2.34 Comm | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.04 Other | | 0.00168 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 51 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 52 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 Loop time of 0.0312209 on 1 procs for 1 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712860443 -515.712860443 -515.712860443 Force two-norm initial, final = 0.566218 0.566218 Force max component initial, final = 0.319253 0.319253 Final line search alpha, max atom move = 2.98721e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027838 | 0.027838 | 0.027838 | 0.0 | 89.17 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 3.41 Comm | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.07 Other | | 0.001683 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 52 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52 -515.71289 -515.71289 294.04579 288.55009 189.52988 404.05739 -515.71289 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52 -515.71289 -515.71289 294.04579 288.55009 189.52988 404.05739 -515.71289 0 53 -515.71289 -515.71289 294.04579 288.55009 189.52988 404.05739 -515.71289 0 Loop time of 0.0458739 on 1 procs for 1 steps with 116 atoms 34.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712893782 -515.712893782 -515.712893782 Force two-norm initial, final = 0.566174 0.566174 Force max component initial, final = 0.31923 0.31923 Final line search alpha, max atom move = 2.98742e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029027 | 0.029027 | 0.029027 | 0.0 | 63.28 Neigh | 0.014523 | 0.014523 | 0.014523 | 0.0 | 31.66 Comm | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.04 Other | | 0.001687 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 53 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53 -515.71286 -515.71286 294.57788 289.02049 190.0317 404.68145 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53 -515.71286 -515.71286 294.57788 289.02049 190.0317 404.68145 -515.71286 0 54 -515.71286 -515.71286 294.57788 289.02049 190.0317 404.68145 -515.71286 0 Loop time of 0.055428 on 1 procs for 1 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712864729 -515.712864729 -515.712864729 Force two-norm initial, final = 0.566809 0.566809 Force max component initial, final = 0.319724 0.319724 Final line search alpha, max atom move = 2.98281e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051261 | 0.051261 | 0.051261 | 0.0 | 92.48 Neigh | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 1.71 Comm | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.06 Other | | 0.002376 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 54 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 55 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 Loop time of 0.0339689 on 1 procs for 1 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 = -515.712860443 -515.712860443 -515.712860443 Force two-norm initial, final = 0.566218 0.566218 Force max component initial, final = 0.319253 0.319253 Final line search alpha, max atom move = 2.98721e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017809 | 0.017809 | 0.017809 | 0.0 | 52.43 Neigh | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 3.56 Comm | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 2.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.07 Other | | 0.01421 | | | 41.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 55 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55 -515.71288 -515.71288 294.88938 289.19368 190.05924 405.41521 -515.71288 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55 -515.71288 -515.71288 294.88938 289.19368 190.05924 405.41521 -515.71288 0 56 -515.71288 -515.71288 294.88938 289.19368 190.05924 405.41521 -515.71288 0 Loop time of 0.048604 on 1 procs for 1 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 = -515.712880056 -515.712880056 -515.712880056 Force two-norm initial, final = 0.567224 0.567224 Force max component initial, final = 0.320303 0.320303 Final line search alpha, max atom move = 2.97741e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044619 | 0.044619 | 0.044619 | 0.0 | 91.80 Neigh | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 1.70 Comm | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.04 Other | | 0.00231 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 56 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56 -515.71287 -515.71287 294.57975 288.7341 190.18148 404.82366 -515.71287 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56 -515.71287 -515.71287 294.57975 288.7341 190.18148 404.82366 -515.71287 0 57 -515.71287 -515.71287 294.57975 288.7341 190.18148 404.82366 -515.71287 0 Loop time of 0.048485 on 1 procs for 1 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 = -515.712867207 -515.712867207 -515.712867207 Force two-norm initial, final = 0.566803 0.566803 Force max component initial, final = 0.319836 0.319836 Final line search alpha, max atom move = 2.98176e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044169 | 0.044169 | 0.044169 | 0.0 | 91.10 Neigh | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 2.57 Comm | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.10 Other | | 0.002243 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 57 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 58 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 Loop time of 0.0572188 on 1 procs for 1 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 = -515.712860443 -515.712860443 -515.712860443 Force two-norm initial, final = 0.566218 0.566218 Force max component initial, final = 0.319253 0.319253 Final line search alpha, max atom move = 2.98721e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052518 | 0.052518 | 0.052518 | 0.0 | 91.78 Neigh | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 2.25 Comm | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.05 Other | | 0.002527 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 58 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58 -515.71286 -515.71286 294.26019 288.41252 190.14718 404.22086 -515.71286 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58 -515.71286 -515.71286 294.26019 288.41252 190.14718 404.22086 -515.71286 0 59 -515.71286 -515.71286 294.26019 288.41252 190.14718 404.22086 -515.71286 0 Loop time of 0.0555959 on 1 procs for 1 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712859578 -515.712859578 -515.712859578 Force two-norm initial, final = 0.566389 0.566389 Force max component initial, final = 0.31936 0.31936 Final line search alpha, max atom move = 2.98621e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051362 | 0.051362 | 0.051362 | 0.0 | 92.38 Neigh | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 2.15 Comm | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.04 Other | | 0.002228 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 59 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59 -515.71286 -515.71286 294.57788 289.02049 190.0317 404.68145 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59 -515.71286 -515.71286 294.57788 289.02049 190.0317 404.68145 -515.71286 0 60 -515.71286 -515.71286 294.57788 289.02049 190.0317 404.68145 -515.71286 0 Loop time of 0.0356419 on 1 procs for 1 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 = -515.712864729 -515.712864729 -515.712864729 Force two-norm initial, final = 0.566809 0.566809 Force max component initial, final = 0.319724 0.319724 Final line search alpha, max atom move = 2.98281e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03128 | 0.03128 | 0.03128 | 0.0 | 87.76 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 3.70 Comm | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.7432e-05 | 3.7432e-05 | 3.7432e-05 | 0.0 | 0.11 Other | | 0.002241 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 60 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60 -515.71286 -515.71286 294.46332 288.78249 190.10655 404.50092 -515.71286 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60 -515.71286 -515.71286 294.46332 288.78249 190.10655 404.50092 -515.71286 0 61 -515.71286 -515.71286 294.46332 288.78249 190.10655 404.50092 -515.71286 0 Loop time of 0.0562818 on 1 procs for 1 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712861382 -515.712861382 -515.712861382 Force two-norm initial, final = 0.566653 0.566653 Force max component initial, final = 0.319581 0.319581 Final line search alpha, max atom move = 2.98414e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051701 | 0.051701 | 0.051701 | 0.0 | 91.86 Neigh | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 2.24 Comm | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 | 0.0 | 0.04 Other | | 0.002445 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 61 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61 -515.71286 -515.71286 294.26019 288.41252 190.14718 404.22086 -515.71286 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61 -515.71286 -515.71286 294.26019 288.41252 190.14718 404.22086 -515.71286 0 62 -515.71286 -515.71286 294.26019 288.41252 190.14718 404.22086 -515.71286 0 Loop time of 0.0233588 on 1 procs for 1 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712859578 -515.712859578 -515.712859578 Force two-norm initial, final = 0.566389 0.566389 Force max component initial, final = 0.31936 0.31936 Final line search alpha, max atom move = 2.98621e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019382 | 0.019382 | 0.019382 | 0.0 | 82.98 Neigh | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 3.72 Comm | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.10 Other | | 0.002304 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 62 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62 -515.71286 -515.71286 294.11583 288.1378 190.17141 404.03827 -515.71286 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62 -515.71286 -515.71286 294.11583 288.1378 190.17141 404.03827 -515.71286 0 63 -515.71286 -515.71286 294.11583 288.1378 190.17141 404.03827 -515.71286 0 Loop time of 0.0220361 on 1 procs for 1 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712859274 -515.712859274 -515.712859274 Force two-norm initial, final = 0.566203 0.566203 Force max component initial, final = 0.319215 0.319215 Final line search alpha, max atom move = 2.98756e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018425 | 0.018425 | 0.018425 | 0.0 | 83.61 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 3.58 Comm | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.07 Other | | 0.002075 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 63 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 64 -515.71286 -515.71286 294.12723 288.10855 190.18729 404.08586 -515.71286 0 Loop time of 0.024364 on 1 procs for 1 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 = -515.712860443 -515.712860443 -515.712860443 Force two-norm initial, final = 0.566218 0.566218 Force max component initial, final = 0.319253 0.319253 Final line search alpha, max atom move = 2.98721e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020374 | 0.020374 | 0.020374 | 0.0 | 83.62 Neigh | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 3.34 Comm | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 3.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.12 Other | | 0.002353 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 64 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64 -515.71286 -515.71286 294.10198 288.09161 190.18185 404.03248 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64 -515.71286 -515.71286 294.10198 288.09161 190.18185 404.03248 -515.71286 0 65 -515.71286 -515.71286 294.10198 288.09161 190.18185 404.03248 -515.71286 0 Loop time of 0.0234499 on 1 procs for 1 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712859674 -515.712859674 -515.712859674 Force two-norm initial, final = 0.566185 0.566185 Force max component initial, final = 0.319211 0.319211 Final line search alpha, max atom move = 2.9876e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019118 | 0.019118 | 0.019118 | 0.0 | 81.53 Neigh | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 5.17 Comm | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.002298 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 65 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65 -515.71286 -515.71286 294.11583 288.1378 190.17141 404.03827 -515.71286 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65 -515.71286 -515.71286 294.11583 288.1378 190.17141 404.03827 -515.71286 0 66 -515.71286 -515.71286 294.11583 288.1378 190.17141 404.03827 -515.71286 0 Loop time of 0.018471 on 1 procs for 1 steps with 116 atoms 108.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712859274 -515.712859274 -515.712859274 Force two-norm initial, final = 0.566203 0.566203 Force max component initial, final = 0.319215 0.319215 Final line search alpha, max atom move = 2.98756e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014907 | 0.014907 | 0.014907 | 0.0 | 80.70 Neigh | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 6.90 Comm | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.08 Other | | 0.001648 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 66 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66 -515.71286 -515.71286 294.17327 288.25153 190.16123 404.10704 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66 -515.71286 -515.71286 294.17327 288.25153 190.16123 404.10704 -515.71286 0 67 -515.71286 -515.71286 294.17327 288.25153 190.16123 404.10704 -515.71286 0 Loop time of 0.018903 on 1 procs for 1 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712859241 -515.712859241 -515.712859241 Force two-norm initial, final = 0.566277 0.566277 Force max component initial, final = 0.31927 0.31927 Final line search alpha, max atom move = 2.98705e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015837 | 0.015837 | 0.015837 | 0.0 | 83.78 Neigh | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 4.45 Comm | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0266e-05 | 2.0266e-05 | 2.0266e-05 | 0.0 | 0.11 Other | | 0.001606 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 67 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 -515.71286 -515.71286 294.26019 288.41252 190.14718 404.22086 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67 -515.71286 -515.71286 294.26019 288.41252 190.14718 404.22086 -515.71286 0 68 -515.71286 -515.71286 294.26019 288.41252 190.14718 404.22086 -515.71286 0 Loop time of 0.0244381 on 1 procs for 1 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 = -515.712859578 -515.712859578 -515.712859578 Force two-norm initial, final = 0.566389 0.566389 Force max component initial, final = 0.31936 0.31936 Final line search alpha, max atom move = 2.98621e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019956 | 0.019956 | 0.019956 | 0.0 | 81.66 Neigh | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 4.79 Comm | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4557e-05 | 2.4557e-05 | 2.4557e-05 | 0.0 | 0.10 Other | | 0.002454 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 68 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 -515.71286 -515.71286 294.21403 288.32775 190.15441 404.15994 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68 -515.71286 -515.71286 294.21403 288.32775 190.15441 404.15994 -515.71286 0 69 -515.71286 -515.71286 294.21403 288.32775 190.15441 404.15994 -515.71286 0 Loop time of 0.0231199 on 1 procs for 1 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712859363 -515.712859363 -515.712859363 Force two-norm initial, final = 0.566329 0.566329 Force max component initial, final = 0.319312 0.319312 Final line search alpha, max atom move = 2.98666e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019095 | 0.019095 | 0.019095 | 0.0 | 82.59 Neigh | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 4.45 Comm | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.26 Other | | 0.002186 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 69 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -515.71286 -515.71286 294.17327 288.25153 190.16123 404.10704 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69 -515.71286 -515.71286 294.17327 288.25153 190.16123 404.10704 -515.71286 0 70 -515.71286 -515.71286 294.17327 288.25153 190.16123 404.10704 -515.71286 0 Loop time of 0.024703 on 1 procs for 1 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 = -515.712859241 -515.712859241 -515.712859241 Force two-norm initial, final = 0.566277 0.566277 Force max component initial, final = 0.31927 0.31927 Final line search alpha, max atom move = 2.98705e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020221 | 0.020221 | 0.020221 | 0.0 | 81.85 Neigh | 0.001224 | 0.001224 | 0.001224 | 0.0 | 4.96 Comm | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.10 Other | | 0.002424 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 70 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 -515.71286 -515.71286 294.1391 288.18612 190.16637 404.06479 -515.71286 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70 -515.71286 -515.71286 294.1391 288.18612 190.16637 404.06479 -515.71286 0 71 -515.71286 -515.71286 294.1391 288.18612 190.16637 404.06479 -515.71286 0 Loop time of 0.025816 on 1 procs for 1 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 = -515.712859211 -515.712859211 -515.712859211 Force two-norm initial, final = 0.566233 0.566233 Force max component initial, final = 0.319236 0.319236 Final line search alpha, max atom move = 2.98736e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02116 | 0.02116 | 0.02116 | 0.0 | 81.96 Neigh | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 4.91 Comm | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.11 Other | | 0.002522 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 71 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71 -515.71286 -515.71286 294.11583 288.1378 190.17141 404.03827 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71 -515.71286 -515.71286 294.11583 288.1378 190.17141 404.03827 -515.71286 0 72 -515.71286 -515.71286 294.11583 288.1378 190.17141 404.03827 -515.71286 0 Loop time of 0.0260501 on 1 procs for 1 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 = -515.712859274 -515.712859274 -515.712859274 Force two-norm initial, final = 0.566203 0.566203 Force max component initial, final = 0.319215 0.319215 Final line search alpha, max atom move = 2.98756e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021372 | 0.021372 | 0.021372 | 0.0 | 82.04 Neigh | 0.001246 | 0.001246 | 0.001246 | 0.0 | 4.78 Comm | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.11 Other | | 0.002535 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 72 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72 -515.71286 -515.71286 294.12567 288.15946 190.16835 404.04919 -515.71286 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72 -515.71286 -515.71286 294.12567 288.15946 190.16835 404.04919 -515.71286 0 73 -515.71286 -515.71286 294.12567 288.15946 190.16835 404.04919 -515.71286 0 Loop time of 0.025938 on 1 procs for 1 steps with 116 atoms 107.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712859231 -515.712859231 -515.712859231 Force two-norm initial, final = 0.566216 0.566216 Force max component initial, final = 0.319224 0.319224 Final line search alpha, max atom move = 2.98748e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021247 | 0.021247 | 0.021247 | 0.0 | 81.92 Neigh | 0.00122 | 0.00122 | 0.00122 | 0.0 | 4.70 Comm | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.10 Other | | 0.002609 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 73 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73 -515.71286 -515.71286 294.1391 288.18612 190.16637 404.06479 -515.71286 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73 -515.71286 -515.71286 294.1391 288.18612 190.16637 404.06479 -515.71286 0 74 -515.71286 -515.71286 294.1391 288.18612 190.16637 404.06479 -515.71286 0 Loop time of 0.0339789 on 1 procs for 1 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 = -515.712859211 -515.712859211 -515.712859211 Force two-norm initial, final = 0.566233 0.566233 Force max component initial, final = 0.319236 0.319236 Final line search alpha, max atom move = 2.98736e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030133 | 0.030133 | 0.030133 | 0.0 | 88.68 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 3.14 Comm | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.08 Other | | 0.00202 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 74 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74 -515.71286 -515.71286 294.15502 288.21694 190.16401 404.08411 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74 -515.71286 -515.71286 294.15502 288.21694 190.16401 404.08411 -515.71286 0 75 -515.71286 -515.71286 294.15502 288.21694 190.16401 404.08411 -515.71286 0 Loop time of 0.059638 on 1 procs for 1 steps with 116 atoms 40.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.712859215 -515.712859215 -515.712859215 Force two-norm initial, final = 0.566253 0.566253 Force max component initial, final = 0.319252 0.319252 Final line search alpha, max atom move = 2.98722e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035767 | 0.035767 | 0.035767 | 0.0 | 59.97 Neigh | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 1.36 Comm | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6464e-05 | 2.6464e-05 | 2.6464e-05 | 0.0 | 0.04 Other | | 0.02229 | | | 37.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 75 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75 -515.71286 -515.71286 294.14676 288.20104 190.16524 404.07399 -515.71286 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75 -515.71286 -515.71286 294.14676 288.20104 190.16524 404.07399 -515.71286 0 76 -515.71286 -515.71286 294.14676 288.20104 190.16524 404.07399 -515.71286 0 Loop time of 0.052027 on 1 procs for 1 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -515.71285921 -515.71285921 -515.71285921 Force two-norm initial, final = 0.566243 0.566243 Force max component initial, final = 0.319244 0.319244 Final line search alpha, max atom move = 2.98729e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048018 | 0.048018 | 0.048018 | 0.0 | 92.29 Neigh | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 1.65 Comm | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.04 Other | | 0.002359 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 76 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76 -515.71286 -515.71286 294.1391 288.18612 190.16637 404.06479 -515.71286 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76 -515.71286 -515.71286 294.1391 288.18612 190.16637 404.06479 -515.71286 0 77 -515.71286 -515.71286 294.1391 288.18612 190.16637 404.06479 -515.71286 0 Loop time of 0.025744 on 1 procs for 1 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 = -515.712859211 -515.712859211 -515.712859211 Force two-norm initial, final = 0.566233 0.566233 Force max component initial, final = 0.319236 0.319236 Final line search alpha, max atom move = 2.98736e-08 9.53674e-09 Iterations, force evaluations = 1 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022609 | 0.022609 | 0.022609 | 0.0 | 87.82 Neigh | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 4.01 Comm | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.05 Other | | 0.001515 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19416 ave 19416 max 19416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19416 Ave neighs/atom = 167.379 Neighbor list builds = 2 Dangerous builds = 2 Total wall time: 0:00:01 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 ***********************************************************